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Faropenem sodium hemipentahydrate
Faropenem sodium hemipentahydrate ID: API-28662
CAS:106560-14-9
Supplier:APIchem

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SMILES:S1[C@H]2N(C(=O)[C@@H]2[C@H](O)C)C(=C1[C@@H]1OCCC1)C(=O)O	ChemMol.com
FORMULA: C12H15NO5S
MASS: 285.3162
EXACT MASS: 285.0670936
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    2.1755     0.0000 
   O   3    3.6345     5.8089     0.0000 
   O   4    3.3451     5.2457     2.3742     0.0000 
   O   5    3.3317     4.1714     4.7610     2.6415     0.0000 
   O   6    3.0608     2.9156     5.7220     4.0236     1.7321     0.0000 
   N   7    1.6180     3.3896     3.0503     1.8562     2.0885     2.6767 
   C   8    1.0000     3.1418     2.7189     2.4230     3.0608     3.3318 
   C   9    1.9830     4.1461     1.7321     1.8561     3.4061     4.0806 
   C  10    2.3588     4.3384     2.2199     0.9999     2.5600     3.5612 
   C  11    0.9999     1.7820     4.3261     3.4714     2.6767     2.0886 
   C  12    2.6954     4.8573     1.0000     2.4254     4.3726     5.0731 
   C  13    1.6180     2.7112     4.0377     2.6954     1.7321     1.7320 
   C  14    1.7819     1.0000     5.3060     4.4222     3.1718     1.9908 
   C  15    2.7112     1.6180     6.0693     4.8573     3.0496     1.4603 
   C  16    3.3896     1.6180     6.9131     5.8353     4.0213     2.3535 
   C  17    3.1418     1.0000     6.7735     6.0395     4.6018     3.0781 
   C  18    2.7667     4.7800     1.7321     3.4008     5.1081     5.5512 
   C  19    2.5876     3.1755     4.7858     3.0240     1.0000     1.0000 
   H  20    1.2055     3.3009     2.5778     3.0033     3.9103     4.0689 
   H  21    2.8162     4.9606     1.1783     1.3947     3.5896     4.5684 
   H  22    2.8334     5.0060     0.8743     1.8340     3.9751     4.8571 
   H  23    1.2029     0.9751     4.8374     4.3397     3.6153     2.7266 
   H  24    2.5303     2.0014     5.6638     4.3046     2.4313     0.9189 
   H  25    3.2658     2.1989     6.4922     5.0953     3.0074     1.2854 
   H  26    3.7772     2.1990     7.1892     5.9215     3.8761     2.1487 
   H  27    3.9446     2.0014     7.5048     6.4552     4.5951     2.8952 
   H  28    3.7618     1.6116     7.3931     6.6167     5.0470     3.4362 
   H  29    3.2691     1.1202     6.8886     6.3585     5.1091     3.6506 
   H  30    2.1722     4.1603     2.1114     3.3415     4.7451     5.0439 
   H  31    2.9833     4.8363     2.2900     4.0116     5.6053     5.9135 
   H  32    3.3705     5.3998     1.5200     3.5685     5.5171     6.0795 
   H  33    4.1110     6.2720     0.6200     2.9618     5.3808     6.3245 
   H  34    3.9055     4.5519     5.3277     3.1252     0.6200     1.8397 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.4230     1.0083     0.0000 
   C  10    1.0083     1.4231     1.0083     0.0000 
   C  11    1.6180     1.6180     2.5965     2.5965     0.0000 
   C  12    2.4230     1.8562     1.0000     1.8562     3.4714     0.0000 
   C  13    1.0000     1.6180     2.3587     1.9830     0.9999     3.3451 
   C  14    2.5876     2.5876     3.5827     3.5828     1.0000     4.4222 
   C  15    3.1418     3.3896     4.3384     4.1461     1.7820     5.2457 
   C  16    4.0777     4.1985     5.1842     5.0860     2.5877     6.0395 
   C  17    4.1985     4.0777     5.0860     5.1842     2.5877     5.8353 
   C  18    3.0469     2.2198     1.7321     2.7189     3.7008     1.0000 
   C  19    1.7821     2.5876     3.2050     2.5929     1.7820     4.2050 
   H  20    1.8445     0.8500     1.2114     2.0419     2.1411     1.5877 
   H  21    1.9184     1.8223     0.8499     1.0416     3.3375     1.0361 
   H  22    2.1816     1.8791     0.8743     1.4153     3.4692     0.6200 
   H  23    2.4931     2.1682     3.1713     3.4036     0.9750     3.8935 
   H  24    2.6627     3.0541     3.9472     3.6501     1.5351     4.8947 
   H  25    3.4904     3.8644     4.7728     4.4728     2.2972     5.7126 
   H  26    4.2501     4.5029     5.4579     5.2496     2.8882     6.3585 
   H  27    4.6947     4.7865     5.7794     5.7030     3.1854     6.6167 
   H  28    4.7865     4.6947     5.7030     5.7795     3.1854     6.4552 
   H  29    4.5029     4.2501     5.2496     5.4579     2.8881     5.9215 
   H  30    2.6576     1.7406     1.5201     2.5253     3.1296     1.1766 
   H  31    3.5219     2.6174     2.2901     3.2930     3.9648     1.6200 
   H  32    3.5034     2.7558     2.1115     3.0294     4.2856     1.1766 
   H  33    3.6487     3.2439     2.2901     2.8387     4.8612     1.4158 
   H  34    2.7084     3.6771     4.0181     3.1478     3.1840     4.9770 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7819     0.0000 
   C  15    2.1755     1.0000     0.0000 
   C  16    3.1418     1.6181     1.0000     0.0000 
   C  17    3.3896     1.6181     1.6180     1.0000     0.0000 
   C  18    3.8344     4.5475     5.4678     6.1451     5.7798     0.0000 
   C  19    1.0000     2.1756     2.0949     3.0865     3.6121     4.7824 
   H  20    2.4060     2.9874     3.9027     4.5935     4.2920     1.5652 
   H  21    2.9176     4.3364     5.0188     5.9108     5.8803     2.0273 
   H  22    3.1648     4.4569     5.2007     6.0567     5.9544     1.6200 
   H  23    1.9742     0.8500     1.8443     2.2991     1.9419     3.8758 
   H  24    1.6677     1.1202     0.6200     1.6116     2.1989     5.2168 
   H  25    2.4929     1.6116     0.6200     1.1202     2.0014     5.9979 
   H  26    3.2691     2.0015     1.1202     0.6200     1.6117     6.5438 
   H  27    3.7618     2.1990     1.6116     0.6200     1.1202     6.6798 
   H  28    3.9446     2.1990     2.0014     1.1202     0.6200     6.3897 
   H  29    3.7772     2.0014     2.1989     1.6116     0.6199     5.7603 
   H  30    3.3531     3.9473     4.8819     5.5371     5.1601     0.6200 
   H  31    4.2291     4.7307     5.6899     6.2899     5.8318     0.6200 
   H  32    4.3511     5.1524     6.0605     6.7553     6.3996     0.6201 
   H  33    4.6277     5.8262     6.6221     7.4410     7.2511     1.8397 
   H  34    2.2901     3.5568     3.2728     4.1930     4.8752     5.7255 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    3.3978     0.0000 
   H  21    3.6180     2.0273     0.0000 
   H  22    3.9332     1.8892     0.4421     0.0000 
   H  23    2.6710     2.3573     3.9888     4.0310     0.0000 
   H  24    1.4761     3.6674     4.5719     4.7899     1.9265     0.0000 
   H  25    2.1533     4.4377     5.4014     5.6185     2.4599     0.8297 
   H  26    3.0181     4.9801     6.1368     6.3209     2.7733     1.6169 
   H  27    3.6809     5.1417     6.5173     6.6532     2.8073     2.2129 
   H  28    4.0759     4.9097     6.4932     6.5723     2.5617     2.6163 
   H  29    4.1108     4.3442     6.0716     6.1021     2.0832     2.7508 
   H  30    4.3283     0.9904     2.0629     1.7345     3.2604     4.6577 
   H  31    5.2050     1.8467     2.6451     2.2399     3.9926     5.4990 
   H  32    5.2704     2.1652     2.1754     1.7346     4.4925     5.7884 
   H  33    5.3966     2.9871     1.7973     1.4674     5.3093     6.2368 
   H  34    1.4158     4.5259     4.1651     4.5616     4.0868     2.6762 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8704     0.0000 
   H  27    1.6169     0.8298     0.0000 
   H  28    2.2380     1.6170     0.8704     0.0000 
   H  29    2.6162     2.2129     1.6169     0.8297     0.0000 
   H  30    5.4246     5.9471     6.0664     5.7698     5.1424     0.0000 
   H  31    6.2490     6.7310     6.7930     6.4273     5.7461     0.8768 
   H  32    6.5797     7.1445     7.2945     7.0097     6.3787     1.2400 
   H  33    7.0628     7.7399     8.0238     7.8710     7.3302     2.3470 
   H  34    3.1130     3.9586     4.7292     5.2678     5.4184     5.3652 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    2.2901     1.4244     0.0000 
   H  34    6.2251     6.1276     5.9461     0.0000 



ATOMIC CHARGES
   S   1   -0.1010454166
   O   2   -0.3713959910
   O   3   -0.3912156284
   O   4   -0.2747242608
   O   5   -0.4762322250
   O   6   -0.2436669349
   N   7   -0.2506724971
   C   8    0.0949425790
   C   9    0.0901058085
   C  10    0.2291040721
   C  11    0.0442102608
   C  12    0.0660676165
   C  13    0.1339367109
   C  14    0.0914810592
   C  15   -0.0198027464
   C  16   -0.0267637769
   C  17    0.0485624017
   C  18   -0.0381342676
   C  19    0.3522274681
   H  20    0.0631504315
   H  21    0.0446849008
   H  22    0.0598726921
   H  23    0.0651820165
   H  24    0.0294319902
   H  25    0.0294319902
   H  26    0.0288221737
   H  27    0.0288221737
   H  28    0.0559914541
   H  29    0.0559914541
   H  30    0.0254637501
   H  31    0.0254637501
   H  32    0.0254637501
   H  33    0.2097933943
   H  34    0.2954498465


BOND ANGLES
   8    1   11   C3   S3   C2    107.998
  14    2   17   C3   O3   C3    108.003
  12    3   33   C3   O3   HO    120.003
  19    5   34   C2   O3   HO    119.996
   8    7   10   C3  Nam   C2     90.239
   8    7   13   C3  Nam   C2    107.998
  10    7   13   C2  Nam   C2    161.763
   1    8    7   S3   C3  Nam    107.998
   1    8    9   S3   C3   C3    161.769
   1    8   20   S3   C3   HC     80.888
   7    8    9  Nam   C3   C3     90.233
   7    8   20  Nam   C3   HC    171.114
   9    8   20   C3   C3   HC     80.881
   8    9   10   C3   C3   C2     89.767
   8    9   12   C3   C3   C3    135.111
   8    9   21   C3   C3   HC    157.330
  10    9   12   C2   C3   C3    135.122
  10    9   21   C2   C3   HC     67.563
  12    9   21   C3   C3   HC     67.559
   4   10    7   O2   C2  Nam    135.121
   4   10    9   O2   C2   C3    135.118
   7   10    9  Nam   C2   C3     89.761
   1   11   13   S3   C2   C2    108.007
   1   11   14   S3   C2   C3    125.997
  13   11   14   C2   C2   C3    125.997
   3   12    9   O3   C3   C3    119.999
   3   12   18   O3   C3   C3    119.997
   3   12   22   O3   C3   HC     60.001
   9   12   18   C3   C3   C3    120.004
   9   12   22   C3   C3   HC     59.997
  18   12   22   C3   C3   HC    179.974
   7   13   11  Nam   C2   C2    107.998
   7   13   19  Nam   C2   C2    125.997
  11   13   19   C2   C2   C2    126.005
   2   14   11   O3   C3   C2    126.001
   2   14   15   O3   C3   C3    107.997
   2   14   23   O3   C3   HC     63.003
  11   14   15   C2   C3   C3    126.001
  11   14   23   C2   C3   HC     62.998
  15   14   23   C3   C3   HC    171.001
  14   15   16   C3   C3   C3    108.003
  14   15   24   C3   C3   HC     84.000
  14   15   25   C3   C3   HC    168.001
  16   15   24   C3   C3   HC    167.997
  16   15   25   C3   C3   HC     83.996
  24   15   25   HC   C3   HC     84.000
  15   16   17   C3   C3   C3    107.998
  15   16   26   C3   C3   HC     84.000
  15   16   27   C3   C3   HC    168.001
  17   16   26   C3   C3   HC    168.001
  17   16   27   C3   C3   HC     84.001
  26   16   27   HC   C3   HC     84.001
   2   17   16   O3   C3   C3    107.998
   2   17   28   O3   C3   HC    168.001
   2   17   29   O3   C3   HC     84.002
  16   17   28   C3   C3   HC     84.001
  16   17   29   C3   C3   HC    167.999
  28   17   29   HC   C3   HC     83.999
  12   18   30   C3   C3   HC     89.998
  12   18   31   C3   C3   HC    179.974
  12   18   32   C3   C3   HC     89.999
  30   18   31   HC   C3   HC     90.000
  30   18   32   HC   C3   HC    179.974
  31   18   32   HC   C3   HC     90.002
   5   19    6   O3   C2   O2    120.005
   5   19   13   O3   C2   C2    119.997
   6   19   13   O2   C2   C2    119.998


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


CHIRAL ATOMS
  27   16   17   29      0.026
  27   16   17   29      0.026
  27   16   17   29      0.026
  27   16   17   29      0.026