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Budesonide
Budesonide ID: B184390
CAS:51333-22-3
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:[C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@H](C2)O)CC([C@@H]1C(=O)CO)OC(O)CCC)C	
FORMULA: C25H36O6
MASS: 432.5497
EXACT MASS: 432.2511889
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7375     0.0000 
   C   3    2.2321     1.9685     0.0000 
   C   4    1.2848     0.7447     1.2875     0.0000 
   C   5    1.4853     1.2875     0.7468     0.7432     0.0000 
   C   6    0.7472     1.2000     2.9665     1.9063     2.2215     0.0000 
   C   7    2.6729     2.2233     0.7417     1.4787     1.2859     3.3592 
   C   8    1.2003     1.1954     3.1593     1.9289     2.4543     0.7421 
   C   9    0.7454     1.2859     1.9728     1.4875     1.2885     1.3630 
   C  10    1.2918     1.4900     1.2935     1.2915     0.7458     2.0154 
   C  11    2.6774     2.5708     0.7396     1.9612     1.2833     3.4243 
   C  12    1.2003     0.7432     2.6409     1.3566     2.0063     1.2001 
   C  13    3.4004     2.9680     1.2822     2.2233     1.9646     4.0975 
   C  14    1.9609     1.2864     1.4859     0.7417     1.2879     2.4823 
   C  15    3.3983     3.2297     1.2750     2.5625     1.9571     4.1453 
   O  16    1.9228     1.9197     3.8882     2.6338     3.1938     1.3213 
   C  17    1.1984     1.8471     3.3624     2.4800     2.6249     0.7417 
   C  18    3.7071     3.3957     1.4750     2.6677     2.2218     4.4397 
   C  19    2.5691     1.9641     1.2864     1.2843     1.4875     3.1621 
   O  20    1.9062     2.4860     4.1016     3.1665     3.3610     1.2910 
   O  21    4.4575     4.1351     2.2255     3.4011     2.9722     5.1897 
   C  22    2.2653     2.4661     4.4062     3.2077     3.6790     1.5380 
   C  23    0.7417     1.4792     2.6789     1.9609     1.9606     0.8801 
   O  24    1.9759     2.2368     1.4958     1.9736     1.2935     2.6550 
   C  25    1.9711     1.9693     0.7458     1.4879     0.7447     2.7143 
   O  26    2.0798     2.4925     4.3091     3.2263     3.5631     1.3443 
   O  27    2.0798     2.8172     3.7564     3.2635     3.1161     1.9690 
   C  28    1.3388     2.0759     3.1568     2.5463     2.4720     1.2906 
   C  29    3.0076     3.1636     5.1213     3.8965     4.4026     2.2837 
   C  30    3.3911     3.3949     5.3593     4.0879     4.6766     2.7242 
   C  31    4.1284     4.1337     6.0958     4.8205     5.4169     3.4504 
   H  32    1.9661     1.4910     0.7354     0.7463     0.7417     2.6344 
   H  33    1.4751     0.7375     1.9596     0.7354     1.4787     1.8481 
   H  34    0.7479     0.7504     1.4843     0.7458     0.7375     1.4876 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.3994     0.0000 
   C   9    2.5743     1.9357     0.0000 
   C  10    1.9686     2.4612     0.7463     0.0000 
   C  11    1.2900     3.7290     2.2305     1.4843     0.0000 
   C  12    2.7710     0.7359     1.9063     2.2231     3.2839     0.0000 
   C  13    0.7447     4.1423     3.2400     2.5757     1.4875     3.5039 
   C  14    1.2792     2.3122     2.2292     1.9699     2.2255     1.6088 
   C  15    1.4822     4.4100     2.9701     2.2239     0.7396     3.9148 
   O  16    4.0834     0.7458     2.6388     3.2001     4.4717     1.3211 
   C  17    3.8588     1.4166     1.4723     2.2160     3.6973     1.9417 
   C  18    1.2833     4.5906     3.4027     2.6755     1.2859     4.0091 
   C  19    0.7375     3.0459     2.6800     2.2333     1.9646     2.3492 
   O  20    4.5788     1.7458     2.2119     2.9572     4.4399     2.4130 
   O  21    1.9693     5.3284     4.1419     3.4081     1.9705     4.7306 
   C  22    4.6828     1.2864     2.8941     3.5505     4.9267     1.9834 
   C  23    3.2309     1.5999     0.7370     1.4833     2.9675     1.8539 
   O  24    2.2375     3.1701     1.2958     0.7468     1.2894     2.9686 
   C  25    1.4875     3.0751     1.4931     0.7468     0.7375     2.7077 
   O  26    4.6941     1.4801     2.5700     3.2887     4.7403     2.2127 
   O  27    4.3995     2.6919     1.8353     2.4640     3.8472     3.1226 
   C  28    3.7564     2.0312     1.1867     1.8916     3.3500     2.3999 
   C  29    5.3606     1.9687     3.6392     4.2950     5.6598     2.6101 
   C  30    5.5025     2.2333     4.0820     4.6782     5.9568     2.7383 
   C  31    6.2221     2.9751     4.8117     5.4172     6.6978     3.4670 
   H  32    0.7325     2.6708     1.9676     1.4875     1.4750     2.0616 
   H  33    1.9530     1.5857     1.9580     1.9619     2.6677     0.8704 
   H  34    1.9592     1.7918     0.7418     0.7396     1.9563     1.4863 

              C  13      C  14      C  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.9604     0.0000 
   C  15    1.2822     2.6677     0.0000 
   O  16    4.8205     2.9252     5.1465     0.0000 
   C  17    4.5760     3.1271     4.4360     1.7929     0.0000 
   C  18    0.7375     2.5625     0.7417     5.3015     4.8277     0.0000 
   C  19    1.2833     0.7411     2.2197     3.6663     3.7630     1.9563 
   O  20    5.3031     3.7714     5.1789     1.8187     0.7439     5.5694 
   O  21    1.2875     3.2343     1.2921     6.0325     5.5749     0.7504 
   C  22    5.4265     3.5878     5.6319     0.7463     1.6949     5.8568 
   C  23    3.9252     2.6720     3.7071     2.1959     0.7432     4.1276 
   O  24    2.6851     2.5815     1.9655     3.8986     2.7085     2.5753 
   C  25    1.9646     1.9673     1.4771     3.8209     2.9609     1.9592 
   O  26    5.4352     3.7334     5.4695     1.2875     1.1686     5.7832 
   O  27    5.0379     3.9911     4.5611     3.0734     1.2927     5.1071 
   C  28    4.4267     3.2652     4.0841     2.5112     0.7483     4.5671 
   C  29    6.1009     4.2157     6.3587     1.2906     2.3922     6.5592 
   C  30    6.2270     4.2843     6.6245     1.4876     2.9796     6.7474 
   C  31    6.9409     4.9894     7.3629     2.2293     3.6545     7.4745 
   H  32    1.4771     0.7504     1.9473     3.3639     3.1615     1.9489 
   H  33    2.6688     0.7396     3.2209     2.1856     2.5459     3.2219 
   H  34    2.6726     1.4875     2.6648     2.5376     1.9035     2.9593 

              C  19      O  20      O  21      C  22      C  23      O  24
              ------------------------------------------------------------------
   C  19    0.0000 
   O  20    4.4393     0.0000 
   O  21    2.5708     6.3172     0.0000 
   C  22    4.3256     1.4143     6.5993     0.0000 
   C  23    3.2319     1.4769     4.8703     2.3005     0.0000 
   O  24    2.6871     3.4215     3.2451     4.1894     1.9696     0.0000 
   C  25    1.9673     3.7031     2.6785     4.2339     2.2301     0.7500 
   O  26    4.4461     0.6947     6.5333     0.7396     1.8817     3.8468 
   O  27    4.5045     1.4869     5.8167     2.8531     1.3384     2.6100 
   C  28    3.8058     1.2876     5.2976     2.4411     0.5986     2.2104 
   C  29    4.9568     1.9738     7.2969     0.7458     3.0332     4.9348 
   C  30    5.0161     2.6574     7.4672     1.2873     3.5496     5.3622 
   C  31    5.7148     3.2538     8.1896     1.9646     4.2582     6.0963 
   H  32    0.7458     3.8705     2.6700     3.9524     2.5698     1.9686 
   H  33    1.4807     3.1346     3.9224     2.8527     2.2167     2.6785 
   H  34    1.9646     2.6330     3.7097     2.9707     1.2834     1.4864 

              C  25      O  26      O  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   O  26    4.0161     0.0000 
   O  27    3.1483     2.1728     0.0000 
   C  28    2.6217     1.8686     0.7417     0.0000 
   C  29    4.9733     1.2873     3.4587     3.1266     0.0000 
   C  30    5.3083     1.9627     4.1268     3.7271     0.7396     0.0000 
   C  31    6.0500     2.5691     4.7398     4.3962     1.2818     0.7417 
   H  32    1.2822     3.9650     3.8020     3.1233     4.6355     4.7995 
   H  33    2.2233     3.0337     3.5547     2.8134     3.4761     3.5589 
   H  34    1.2833     2.8268     2.5412     1.8433     3.7038     4.0250 

              C  31      H  32      H  33      H  34
              --------------------------------------------
   C  31    0.0000 
   H  32    5.5257     0.0000 
   H  33    4.2724     1.2875     0.0000 
   H  34    4.7667     1.2864     1.2843     0.0000 



ATOMIC CHARGES
   C   1    0.0077756216
   C   2   -0.0197070833
   C   3    0.0324896378
   C   4   -0.0225802125
   C   5    0.0122598639
   C   6    0.0872562137
   C   7   -0.0381322793
   C   8    0.1244509663
   C   9    0.0327613773
   C  10    0.1485408765
   C  11   -0.0199625118
   C  12    0.0258690883
   C  13    0.0338134836
   C  14   -0.0000602269
   C  15    0.0377159288
   O  16   -0.3305880710
   C  17    0.1857102020
   C  18    0.1948154391
   C  19    0.0220783543
   O  20   -0.2932289248
   O  21   -0.2866019893
   C  22    0.2688436805
   C  23    0.0002747794
   O  24   -0.2234655137
   C  25    0.0081932860
   O  26   -0.1899237689
   O  27   -0.2118801168
   C  28    0.2458978448
   C  29    0.0643575180
   C  30    0.0052824086
   C  31    0.0001726648
   H  32    0.0345570908
   H  33    0.0316388213
   H  34    0.0313755508


BOND ANGLES
   2    1    6   C3   C3   C3    107.852
   2    1    9   C3   C3   C3    120.254
   2    1   23   C3   C3   C3    179.674
   6    1    9   C3   C3   C3    131.894
   6    1   23   C3   C3   C3     72.474
   9    1   23   C3   C3   C3     59.420
   1    2    4   C3   C3   C3    120.190
   1    2   12   C3   C3   C3    108.311
   1    2   33   C3   C3   HC    179.681
   4    2   12   C3   C3   C3    131.499
   4    2   33   C3   C3   HC     59.492
  12    2   33   C3   C3   HC     72.007
   5    3    7   C3   C3   C2    119.502
   5    3   11   C3   C3   C2    119.392
   5    3   25   C3   C3   C3     59.857
   7    3   11   C2   C3   C2    121.107
   7    3   25   C2   C3   C3    179.359
  11    3   25   C2   C3   C3     59.534
   2    4   14   C3   C3   C3    119.863
   2    4   34   C3   C3   HC     60.459
   2    4    5   C3   C3   C3    119.835
  14    4   34   C3   C3   HC    179.677
   5    4   14   C3   C3   C3    120.301
   5    4   34   C3   C3   HC     59.376
   3    5   10   C3   C3   C3    120.143
   3    5   32   C3   C3   HC     59.216
   3    5    4   C3   C3   C3    119.556
  10    5   32   C3   C3   HC    179.359
   4    5   10   C3   C3   C3    120.301
   4    5   32   C3   C3   HC     60.340
   1    6    8   C3   C3   C3    107.415
   1    6   17   C3   C3   C2    107.201
   8    6   17   C3   C3   C2    145.384
   3    7   13   C3   C2   C2    119.222
   3    7   19   C3   C2   C3    120.825
  13    7   19   C2   C2   C3    119.952
   6    8   16   C3   C3   O3    125.263
   6    8   12   C3   C3   C3    108.580
  12    8   16   C3   C3   O3    126.156
   1    9   10   C3   C3   C3    119.990
   5   10    9   C3   C3   C3    119.430
   5   10   24   C3   C3   O3    120.143
   9   10   24   C3   C3   O3    120.428
   3   11   15   C3   C2   C2    119.069
   2   12    8   C3   C3   C3    107.842
   7   13   18   C2   C2   C2    119.952
   4   14   19   C3   C3   C3    120.021
  11   15   18   C2   C2   C2    120.466
   8   16   22   C3   O3   C3    119.107
   6   17   20   C3   C2   O2    120.692
   6   17   28   C3   C2   C3    120.028
  20   17   28   O2   C2   C3    119.280
  15   18   21   C2   C2   O2    119.982
  13   18   15   C2   C2   C2    120.184
  13   18   21   C2   C2   O2    119.834
   7   19   14   C2   C3   C3    119.795
  16   22   26   O3   C3   O3    120.105
  16   22   29   O3   C3   C3    119.752
  26   22   29   O3   C3   C3    120.143
  17   28   27   C2   C3   O3    120.344
  22   29   30   C3   C3   C3    120.143
  29   30   31   C3   C3   C3    119.824


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


CHIRAL ATOMS
   7   13   18   21    179.974
   7   13   18   21    179.974
   7   13   18   21    179.974
   7   13   18   21    179.974
   7   13   18   21    179.974
   7   13   18   21    179.974
   7   13   18   21    179.974
   7   13   18   21    179.974
   7   13   18   21    179.974