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Mometasone Furoate
Mometasone Furoate ID: B187301
CAS:83919-23-7
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:[C@]12([C@](OC(=O)c3occc3)([C@@H](C[C@H]1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)([C@H](C2)O)Cl)C)C(=O)CCl)C	
FORMULA: C27H30Cl2O6
MASS: 521.4295
EXACT MASS: 520.1419440
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8341     0.0000 
   C   3    1.6574     2.4786     0.0000 
   C   4    2.4915     3.3112     0.8341     0.0000 
   C   5    0.8250     1.3375     1.4375     2.2015     0.0000 
   C   6    1.4280     2.1184     0.8341     1.4500     0.8233     0.0000 
   C   7    3.0057     3.7703     1.4559     0.8500     2.5041     1.6808 
   O   8    1.5816     0.7491     3.2268     4.0587     2.0172     2.8268 
   C   9    1.4375     2.2472     0.8250     1.4342     1.6574     1.4342 
   C  10    0.8233     1.5170     1.4342     2.1966     1.4280     1.6500 
   C  11    1.3321     0.8206     2.7295     3.5201     1.3244     2.1356 
   C  12    2.3439     1.5108     3.9694     4.7962     2.6805     3.5033 
   C  13    2.9790     3.8130     1.4250     0.8125     2.8625     2.1892 
   C  14    1.3375     1.3250     2.2472     2.9628     0.8341     1.5170 
   C  15    3.0177     2.2125     4.5710     5.3771     3.1904     4.0025 
   C  16    3.8099     4.5866     2.2073     1.4497     3.3273     2.5041 
   C  17    1.4648     0.8398     3.0894     3.9171     2.1399     2.8725 
   C  18    2.2057     2.7819     1.4559     1.6808     1.4497     0.8500 
   C  19    3.7831     4.6170     2.1769     1.4125     3.5987     2.8625 
   C  20    4.1543     4.9713     2.4969     1.6629     3.8071     3.0020 
   O  21    3.7025     2.8749     5.2988     6.1150     3.9452     4.7632 
   C  22    2.8838     3.5426     1.6750     1.4559     2.2073     1.4559 
   O  23    2.9178     2.1184     4.5747     5.4087     3.4220     4.2275 
   C  24    3.1955     2.4824     4.5965     5.3584     3.1631     3.9254 
  Cl  25    2.2073     2.9484     0.8500     0.8468     1.6700     0.8468 
   C  26    4.2999     3.5006     5.8220     6.6136     4.4135     5.2071 
   O  27    1.6887     1.4395     3.0800     3.8596     2.4968     3.0873 
   C  28    4.1066     3.3755     5.5046     6.2576     4.0687     4.8174 
   O  29    4.9992     5.8162     3.3418     2.5077     4.6419     3.8307 
   C  30    0.8250     0.9818     2.1884     2.9884     1.6500     2.1821 
   O  31    2.1892     2.9503     1.4280     1.6500     2.4807     2.1884 
   C  32    2.2039     3.0343     0.8280     0.8125     2.1992     1.6621 
   C  33    2.2058     1.4349     3.8589     4.6919     2.7659     3.5532 
  Cl  34    2.7659     2.1050     4.3631     5.1808     3.4345     4.1775 
   C  35    2.0931     1.3827     3.5553     4.3454     2.1467     2.9490 
   H  36    1.6500     2.0599     1.6574     2.2015     0.8250     0.8233 
   H  37    0.8296     1.6525     0.8280     1.6621     0.8171     0.8125 

              C   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    4.4959     0.0000 
   C   9    2.2098     2.9740     0.0000 
   C  10    2.8901     2.2035     0.8341     0.0000 
   C  11    3.8072     0.9884     2.7332     2.1452     0.0000 
   C  12    5.1837     0.7786     3.7504     2.9817     1.4410     0.0000 
   C  13    1.4436     4.5584     1.6466     2.4807     4.1443     5.3228 
   C  14    3.1268     1.7546     2.4786     2.1184     0.8002     2.2358 
   C  15    5.6695     1.5501     4.4521     3.7249     1.8673     0.8348 
   C  16    0.8233     5.3158     2.8838     3.6275     4.6287     6.0068 
   C  17    4.4695     0.7108     2.6666     1.8395     1.5091     1.3325 
   C  18    1.4500     3.4250     2.2098     2.5000     2.5816     4.0175 
   C  19    1.6485     5.3647     2.4699     3.3040     4.9053     6.1236 
   C  20    1.4292     5.7174     2.9997     3.8131     5.1310     6.4468 
   O  21    6.4367     2.1529     5.1206     4.3561     2.6296     1.3744 
   C  22    0.8341     4.2169     2.5000     3.0014     3.4052     4.8350 
   O  23    5.8883     1.4054     4.2108     3.3879     2.3029     0.9398 
   C  24    5.5340     1.9798     4.6189     3.9776     1.8908     1.4526 
  Cl  25    0.8341     3.6675     1.6750     2.2098     2.9753     4.3500 
   C  26    6.8473     2.8300     5.7364     5.0134     3.0945     2.0772 
   O  27    4.5284     1.5381     2.4706     1.6632     2.2308     2.1150 
   C  28    6.4003     2.8151     5.5326     4.8812     2.8055     2.1703 
   O  29    2.2056     6.5620     3.8226     4.6436     5.9643     7.2896 
   C  30    3.6275     1.5150     1.6574     0.8233     1.7766     2.2725 
   O  31    2.5000     3.6396     0.8233     1.4375     3.5138     4.4170 
   C  32    1.6625     3.7748     0.8404     1.6745     3.4250     4.5450 
   C  33    5.1969     0.8010     3.4795     2.6564     1.7829     0.8080 
  Cl  34    5.7651     1.5934     3.8589     3.0266     2.5816     1.5577 
   C  35    4.6089     1.0027     3.5232     2.8710     0.8262     0.9071 
   H  36    2.2063     2.6453     2.1884     2.1821     1.7591     3.1997 
   H  37    2.2060     2.4013     0.8404     0.8375     1.9750     3.1507 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.6668     0.0000 
   C  15    5.9662     2.5725     0.0000 
   C  16    1.6750     3.9377     6.4890     0.0000 
   C  17    4.3065     2.1480     2.1635     5.2699     0.0000 
   C  18    2.4933     1.8166     4.3875     2.2015     3.5894     0.0000 
   C  19    0.8233     4.3738     6.7465     1.4436     5.1280     2.9860 
   C  20    1.4580     4.5028     6.9975     0.8269     5.5752     2.8792 
   O  21    6.6753     3.3536     0.7850     7.2580     2.6482     5.1697 
   C  22    2.1991     2.6492     5.2210     1.4375     4.3213     0.8341 
   O  23    5.8434     3.1019     1.3888     6.7050     1.5498     4.8260 
   C  24    6.0194     2.4148     0.7878     6.3366     2.6734     4.1619 
  Cl  25    1.6593     2.3125     4.8397     1.6574     3.6709     0.8341 
   C  26    7.2296     3.7207     1.2885     7.6579     3.4020     5.5008 
   O  27    4.0975     2.7394     2.9493     5.2846     0.8280     3.8912 
   C  28    6.9287     3.3011     1.3464     7.1930     3.4774     5.0013 
   O  29    2.2264     5.3194     7.8315     1.4542     6.4172     3.6401 
   C  30    3.3040     2.0599     3.0651     4.3956     1.0359     2.9984 
   O  31    1.4280     3.3001     5.1613     3.0014     3.2245     2.8838 
   C  32    0.8062     3.0289     5.2131     2.1939     3.5024     2.2060 
   C  33    5.1136     2.5556     1.5926     6.0088     0.8197     4.1975 
  Cl  34    5.5040     3.3300     2.2201     6.5586     1.3051     4.8834 
   C  35    4.9680     1.5088     1.0648     5.4271     1.7108     3.3250 
   H  36    2.9790     0.9818     3.5514     2.9980     2.8938     0.8361 
   H  37    2.1869     1.6424     3.7793     2.9970     2.2746     1.6625 

              C  19      C  20      O  21      C  22      O  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.8502     0.0000 
   O  21    7.4674     7.7486     0.0000 
   C  22    2.4825     2.1933     6.0028     0.0000 
   O  23    6.6622     7.0716     1.4046     5.6219     0.0000 
   C  24    6.7613     6.9176     1.3402     4.9896     2.1663     0.0000 
  Cl  25    2.1818     2.1933     5.6047     0.8250     5.0642     4.7264 
   C  26    7.9988     8.2090     0.8453     6.3319     2.2492     1.3559 
   O  27    4.9159     5.4689     3.3510     4.5323     2.0780     3.4964 
   C  28    7.6641     7.7974     1.3809     5.8189     2.6450     0.9146 
   O  29    1.4706     0.8450     8.5861     2.8917     7.9163     7.7324 
   C  30    4.1273     4.6242     3.6350     3.6224     2.5841     3.4320 
   O  31    2.1802     2.8859     5.7911     2.9984     4.7691     5.3845 
   C  32    1.6295     2.1924     5.9064     2.1980     5.0423     5.3137 
   C  33    5.9332     6.3543     1.9177     4.9731     0.7315     2.2600 
  Cl  34    6.3269     6.8268     2.2992     5.6251     0.8963     2.9629 
   C  35    5.7314     5.9495     1.8448     4.1579     1.8467     1.1066 
   H  36    3.5987     3.6182     4.3339     1.6700     4.0334     3.3407 
   H  37    2.9756     3.3247     4.4922     2.1980     3.7473     3.8641 

             Cl  25      C  26      O  27      C  28      O  29      C  30
              ------------------------------------------------------------------
  Cl  25    0.0000 
   C  26    6.0282     0.0000 
   O  27    3.7941     4.1452     0.0000 
   C  28    5.6041     0.8213     4.2812     0.0000 
   O  29    3.0071     9.0340     6.2931     8.6041     0.0000 
   C  30    2.8838     4.3428     0.9112     4.3052     5.4587     0.0000 
   O  31    2.2057     6.4497     2.8403     6.2945     3.6375     2.1892 
   C  32    1.4450     6.4873     3.2992     6.2275     3.0000     2.4978 
   C  33    4.3799     2.7224     1.4341     2.9385     7.1985     1.8554 
  Cl  34    4.9731     3.1443     1.4626     3.5226     7.6634     2.2058 
   C  35    3.7812     2.2684     2.5341     2.0139     6.7797     2.3485 
   H  36    1.4377     4.6723     3.3133     4.1960     4.4119     2.4750 
   H  37    1.4450     5.0456     2.3494     4.7782     4.1697     1.4388 

              O  31      C  32      C  33     Cl  34      C  35      H  36
              ------------------------------------------------------------------
   O  31    0.0000 
   C  32    0.8376     0.0000 
   C  33    4.0431     4.3118     0.0000 
  Cl  34    4.2954     4.6986     0.8250     0.0000 
   C  35    4.2806     4.2402     1.5742     2.3909     0.0000 
   H  36    2.9793     2.4854     3.4345     4.1596     2.4892     0.0000 
   H  37    1.6637     1.4500     3.0336     3.5621     2.7915     1.4171 

              H  37
              -----------
   H  37    0.0000 



ATOMIC CHARGES
   C   1    0.0390461266
   C   2    0.1872430573
   C   3    0.0979677734
   C   4    0.0487302745
   C   5   -0.0175225982
   C   6   -0.0061394198
   C   7   -0.0367228093
   O   8   -0.4434230268
   C   9    0.1660687986
   C  10    0.0376071955
   C  11    0.0433565852
   C  12    0.3764669630
   C  13   -0.0185067077
   C  14   -0.0001566497
   C  15    0.2206352748
   C  16    0.0338602118
   C  17    0.2027639662
   C  18    0.0013694222
   C  19    0.0377635372
   C  20    0.1948166489
   O  21   -0.4438548821
   C  22    0.0221740821
   O  23   -0.2414256633
   C  24    0.0474666962
  Cl  25   -0.1133180197
   C  26    0.1799257917
   O  27   -0.2910881154
   C  28    0.0440192348
   O  29   -0.2866019842
   C  30    0.0036732202
   O  31   -0.2218618318
   C  32    0.0096969559
   C  33    0.1625675922
  Cl  34   -0.1051335240
   C  35    0.0040216566
   H  36    0.0317176137
   H  37    0.0327965535


BOND ANGLES
   2    1    5   C3   C3   C3    107.440
   2    1   10   C3   C3   C3    132.491
   2    1   30   C3   C3   C3     72.560
   5    1   10   C3   C3   C3    120.069
   5    1   30   C3   C3   C3    179.974
  10    1   30   C3   C3   C3     59.931
   1    2    8   C3   C3   O3    174.870
   1    2   11   C3   C3   C3    107.220
   1    2   17   C3   C3   C2    122.097
   8    2   11   O3   C3   C3     77.910
   8    2   17   O3   C3   C2     52.773
  11    2   17   C3   C3   C2    130.683
   4    3    9   C3   C3   C3    119.638
   9    3   25   C3   C3   Cl    179.974
   6    3    9   C3   C3   C3    119.638
   4    3   25   C3   C3   Cl     60.362
   4    3    6   C3   C3   C3    120.723
   6    3   25   C3   C3   Cl     60.362
   3    4    7   C3   C3   C2    119.638
   3    4   13   C3   C3   C2    119.851
   3    4   32   C3   C3   C3     60.362
   7    4   13   C2   C3   C2    120.510
   7    4   32   C2   C3   C3    179.974
  13    4   32   C2   C3   C3     59.490
   1    5    6   C3   C3   C3    120.069
   1    5   14   C3   C3   C3    107.440
   1    5   36   C3   C3   HC    179.974
   6    5   14   C3   C3   C3    132.491
   6    5   36   C3   C3   HC     59.931
  14    5   36   C3   C3   HC     72.560
   5    6   18   C3   C3   C3    120.069
   5    6   37   C3   C3   HC     59.931
   3    6    5   C3   C3   C3    120.293
  18    6   37   C3   C3   HC    179.974
   3    6   18   C3   C3   C3    119.638
   3    6   37   C3   C3   HC     60.362
   4    7   16   C3   C2   C2    120.069
   4    7   22   C3   C2   C3    119.638
  16    7   22   C2   C2   C3    120.293
   2    8   12   C3   O3   C2    162.958
   3    9   10   C3   C3   C3    119.638
   3    9   31   C3   C3   O3    120.069
  10    9   31   C3   C3   O3    120.293
   1   10    9   C3   C3   C3    120.293
   2   11   35   C3   C3   C3    114.200
   2   11   14   C3   C3   C3    109.661
  14   11   35   C3   C3   C3    136.138
   8   12   15   O3   C2  Car    147.778
   8   12   23   O3   C2   O2    109.379
  15   12   23  Car   C2   O2    102.843
   4   13   19   C3   C2   C2    119.421
   5   14   11   C3   C3   C3    108.238
  12   15   21   C2  Car   O2    116.071
  12   15   24   C2  Car  Car    127.055
  21   15   24   O2  Car  Car    116.873
   7   16   20   C2   C2   C2    120.009
   2   17   27   C3   C2   O2    119.325
   2   17   33   C3   C2   C3    119.681
  27   17   33   O2   C2   C3    120.993
   6   18   22   C3   C3   C3    119.638
  13   19   20   C2   C2   C2    121.194
  19   20   29   C2   C2   O2    120.345
  16   20   19   C2   C2   C2    118.797
  16   20   29   C2   C2   O2    120.858
  15   21   26  Car   O2  Car    104.370
   7   22   18   C2   C3   C3    120.723
  15   24   28  Car  Car  Car    104.280
  21   26   28   O2  Car  Car    111.893
  24   28   26  Car  Car  Car    102.584
  17   33   34   C2   C3   Cl    105.025


TORSION ANGLES
   8    2    1    5    179.974
   8    2    1   10      0.026
   8    2    1   30      0.026
  11    2    1    5      0.026
  11    2    1   10    179.974
  11    2    1   30    179.974
  17    2    1    5    179.974
  17    2    1   10      0.026
  17    2    1   30      0.026
   4    3    9   10    179.974
   4    3    9   31      0.026
  25    3    9   10    180.000
  25    3    9   31    180.000
   6    3    9   10      0.026
   6    3    9   31    179.974
   7    4    3    9    179.974
   7    4    3   25      0.026
   7    4    3    6      0.026
  13    4    3    9      0.026
  13    4    3   25    179.974
  13    4    3    6    179.974
  32    4    3    9      0.026
  32    4    3   25    179.974
  32    4    3    6    179.974
   6    5    1    2    179.974
   6    5    1   10      0.026
   6    5    1   30    180.000
  14    5    1    2      0.026
  14    5    1   10    179.974
  14    5    1   30    180.000
  36    5    1    2    180.000
  36    5    1   10    180.000
  36    5    1   30    180.000
  18    6    5    1    179.974
  18    6    5   14      0.026
  18    6    5   36      0.026
  37    6    5    1      0.026
  37    6    5   14    179.974
  37    6    5   36    179.974
   3    6    5    1      0.026
   3    6    5   14    179.974
   3    6    5   36    179.974
  16    7    4    3    179.974
  16    7    4   13      0.026
  16    7    4   32    180.000
  22    7    4    3      0.026
  22    7    4   13    179.974
  22    7    4   32    180.000
   1    2    8   12    179.974
  11    2    8   12      0.026
  17    2    8   12    179.974
   3    9   10    1      0.026
  31    9   10    1    179.974
   9   10    1    2    179.974
   9   10    1    5      0.026
   9   10    1   30    179.974
  35   11    2    1    179.974
  35   11    2    8      0.026
  35   11    2   17      0.026
  14   11    2    1      0.026
  14   11    2    8    179.974
  14   11    2   17    179.974
  15   12    8    2      0.026
  23   12    8    2    179.974
  19   13    4    3    179.974
  19   13    4    7      0.026
  19   13    4   32    179.974
  11   14    5    1      0.026
  11   14    5    6    179.974
  11   14    5   36    179.974
  21   15   12    8    179.974
  21   15   12   23      0.026
  24   15   12    8      0.026
  24   15   12   23    179.974
  20   16    7    4      0.026
  20   16    7   22    179.974
   1    2   17   27      0.026
   1    2   17   33    179.974
   8    2   17   27    179.974
   8    2   17   33      0.026
  11    2   17   27    179.974
  11    2   17   33      0.026
  22   18    6    5    179.974
  22   18    6   37    180.000
  22   18    6    3      0.026
  20   19   13    4      0.026
  29   20   19   13    179.974
  16   20   19   13      0.026
  26   21   15   12    179.974
  26   21   15   24      0.026
   7   22   18    6      0.026
  28   24   15   12    179.974
  28   24   15   21      0.026
  28   26   21   15      0.026
  26   28   24   15      0.026
  34   33   17    2    179.974
  34   33   17   27      0.026
   5   14   11    2      0.026
   5   14   11   35    179.974
   9    3    6    5      0.026
   9    3    6   18    179.974
   9    3    6   37      0.026
   4    3    6    5    179.974
   4    3    6   18      0.026
   4    3    6   37    179.974
  25    3    6    5    179.974
  25    3    6   18      0.026
  25    3    6   37    179.974
   4    7   22   18      0.026
  16    7   22   18    179.974
  21   26   28   24      0.026
  19   20   16    7      0.026
  29   20   16    7    179.974


CHIRAL ATOMS
  29   20   16    7    179.974
  29   20   16    7    179.974
  29   20   16    7    179.974
  29   20   16    7    179.974
  29   20   16    7    179.974
  29   20   16    7    179.974
  29   20   16    7    179.974
  29   20   16    7    179.974