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Products Information

GEO: Penicillin-G-p-Methoxybenzyl ester Sulfoxide
GEO: Penicillin-G-p-Methoxybenzyl ester Sulfoxide ID: B184447
CAS:30034-13-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N12C(S(=O)C(C1C(=O)OCc1ccc(cc1)OC)(C)C)C(C2=O)NC(=O)Cc1ccccc1	
FORMULA: C24H26N2O6S
MASS: 470.5380
EXACT MASS: 470.1511576
INTERATOMIC DISTANCES

              N   1      C   2      S   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7376     0.0000 
   S   3    1.2864     0.7360     0.0000 
   C   4    1.2750     1.4663     1.2853     0.0000 
   C   5    1.4760     1.2708     0.7439     0.7375     0.0000 
   C   6    0.7251     1.0342     1.7576     2.0001     2.1324     0.0000 
   C   7    1.0372     0.7375     1.4201     2.1360     2.0083     0.7292 
   C   8    1.4729     1.9415     1.9541     0.7292     1.4667     2.1360 
   N   9    1.7590     1.4252     2.0083     2.8658     2.6734     1.2714 
   C  10    2.1253     2.0042     2.6634     3.3517     3.2750     1.4616 
   O  11    1.9530     1.2750     0.7292     1.9527     1.2801     2.2884 
   O  12    1.3494     1.7737     2.4942     2.5740     2.8194     0.7395 
   O  13    2.2068     2.6459     2.5546     1.2693     1.9409     2.8619 
   O  14    1.2677     1.9369     2.2083     1.2606     1.9359     1.7563 
   O  15    1.9917     2.1313     2.8577     3.2668     3.3525     1.2667 
   C  16    2.8593     2.6753     3.2833     4.0676     3.9387     2.2022 
   C  17    2.0684     1.6268     0.8953     1.4720     0.7459     2.6280 
   C  18    2.0622     1.9839     1.4548     0.9052     0.7266     2.7652 
   C  19    2.6425     2.9243     2.6459     1.4580     1.9298     3.3476 
   C  20    3.3588     3.6555     3.3576     2.1892     2.6285     4.0544 
   C  21    4.8081     5.1221     4.8038     3.6559     4.0658     5.4901 
   C  22    3.3489     3.2792     3.9304     4.6025     4.5500     2.6431 
   C  23    3.6735     4.0820     3.8880     2.6405     3.1900     4.3222 
   C  24    3.8767     4.0678     3.6576     2.6327     2.9138     4.5929 
   C  25    4.5759     4.7926     4.3888     3.3481     3.6451     5.2856 
   C  26    4.4027     4.8020     4.5794     3.3511     3.8660     5.0502 
   O  27    5.5329     5.8513     5.5260     4.3852     4.7861     6.2105 
   C  28    3.2667     3.3611     4.0676     4.5417     4.6081     2.5417 
   C  29    4.0562     3.9334     4.5500     5.2965     5.2007     3.3601 
   C  30    5.8730     6.2614     6.0034     4.8026     5.2753     6.5181 
   C  31    4.5957     4.5500     5.1975     5.8591     5.8208     3.8793 
   C  32    3.9218     4.0705     4.7857     5.1919     5.3028     3.2022 
   C  33    4.5375     4.6094     5.3013     5.8125     5.8663     3.8125 

              C   7      C   8      N   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.4876     0.0000 
   N   9    0.7375     3.2216     0.0000 
   C  10    1.2667     3.5860     0.7303     0.0000 
   O  11    1.7609     2.6538     2.1405     2.8616     0.0000 
   O  12    1.3558     2.5354     1.6247     1.4535     3.0220     0.0000 
   O  13    3.2182     0.7339     3.9535     4.3165     3.2072     3.2148 
   O  14    2.2875     0.7313     2.9794     3.2077     2.9375     1.9768 
   O  15    1.4616     3.3517     1.2672     0.7292     3.2132     0.9063 
   C  16    1.9466     4.3243     1.2750     0.7406     3.3692     2.1273 
   C  17    2.3112     2.1966     2.8575     3.5383     0.9133     3.3557 
   C  18    2.7193     1.4715     3.3969     3.9838     1.8594     3.4061 
   C  19    3.5822     1.2625     4.3165     4.7646     3.1961     3.7944 
   C  20    4.3112     1.9335     5.0463     5.4837     3.8736     4.4638 
   C  21    5.7747     3.3547     6.5107     6.9327     5.2777     5.8492 
   C  22    2.5417     4.7752     1.9408     1.2750     4.0694     2.3705 
   C  23    4.6803     2.2005     5.4168     5.7802     4.4635     4.6271 
   C  24    4.7647     2.5333     5.4876     5.9826     4.0697     5.0629 
   C  25    5.4834     3.1896     6.2095     6.6912     4.7920     5.7248 
   C  26    5.4078     2.9298     6.1446     6.5089     5.1272     5.3416 
   O  27    6.5033     4.0745     7.2395     7.6565     5.9854     6.5530 
   C  28    2.6477     4.6012     2.2054     1.4750     4.3281     2.0798 
   C  29    3.1993     5.4955     2.5417     1.9458     4.6142     3.1035 
   C  30    6.8763     4.4001     7.6134     7.9778     6.5119     6.7899 
   C  31    3.8125     5.9947     3.1981     2.5458     5.3055     3.5127 
   C  32    3.3682     5.1922     2.9429     2.2125     5.0632     2.6578 
   C  33    3.8840     5.8591     3.3643     2.6516     5.5047     3.3266 

              O  13      O  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    1.2709     0.0000 
   O  15    4.0579     2.8532     0.0000 
   C  16    5.0556     3.9453     1.2684     0.0000 
   C  17    2.5947     2.6800     3.7529     4.1270     0.0000 
   C  18    1.6602     2.1287     4.0153     4.6581     1.0357     0.0000 
   C  19    0.7303     1.9335     4.5909     5.4929     2.4319     1.4001 
   C  20    1.2668     2.5375     5.2842     6.2149     3.0612     2.0295 
   C  21    2.6397     3.8808     6.6975     7.6674     4.4214     3.4183 
   C  22    5.4943     4.3132     1.4667     0.7283     4.7949     5.2575 
   C  23    1.4667     2.6505     5.4943     6.5200     3.7011     2.6665 
   C  24    1.9383     3.1924     5.8467     6.7003     3.1898     2.2228 
   C  25    2.5376     3.8083     6.5301     7.4134     3.9043     2.9514 
   C  26    2.1960     3.3653     6.2149     7.2488     4.3283     3.2947 
   O  27    3.3534     4.5790     7.4095     8.3922     5.1177     4.1274 
   C  28    5.2923     4.0551     1.2751     1.2709     4.9584     5.2829 
   C  29    6.2179     5.0447     2.2001     1.2667     5.3906     5.9173 
   C  30    3.6663     4.8181     7.6712     8.7180     5.6720     4.6558 
   C  31    6.7026     5.4874     2.6448     1.9367     6.0556     6.5275 
   C  32    5.8591     4.5992     1.9505     1.9443     5.6790     5.9632 
   C  33    6.5404     5.2897     2.5458     2.1976     6.1849     6.5481 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.7313     0.0000 
   C  21    2.1980     1.4667     0.0000 
   C  22    5.9887     6.6975     8.1297     0.0000 
   C  23    1.2719     0.7375     1.2668     6.9435     0.0000 
   C  24    1.2709     0.7339     1.2699     7.2246     1.2724     0.0000 
   C  25    1.9394     1.2709     0.7375     7.9245     1.4685     0.7313 
   C  26    1.9363     1.2684     0.7283     7.6674     0.7293     1.4626 
   O  27    2.9273     2.1960     0.7293     8.8473     1.9346     1.9336 
   C  28    5.8509     6.5342     7.9286     0.7375     6.7055     7.1120 
   C  29    6.6986     7.4119     8.8501     0.7334     7.6705     7.9255 
   C  30    3.3611     2.6469     1.2706     9.1282     2.1996     2.5404 
   C  31    7.2254     7.9255     9.3423     1.2708     8.1349     8.4715 
   C  32    6.4521     7.1162     8.4791     1.2786     7.2368     7.7206 
   C  33    7.1133     7.7900     9.1701     1.4693     7.9355     8.3772 

              C  25      C  26      O  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.2688     0.0000 
   O  27    1.2663     1.2668     0.0000 
   C  28    7.7882     7.4174     8.6327     0.0000 
   C  29    8.6307     8.3954     9.5696     1.2714     0.0000 
   C  30    1.9427     1.4704     0.7376     8.8591     9.8578     0.0000 
   C  31    9.1643     8.8526    10.0536     1.4652     0.7339    10.3026 
   C  32    8.3803     7.9357     9.1709     0.7375     1.4708     9.3561 
   C  33    9.0484     8.6398     9.8677     1.2708     1.2693    10.0680 

              C  31      C  32      C  33
              ---------------------------------
   C  31    0.0000 
   C  32    1.2693     0.0000 
   C  33    0.7292     0.7339     0.0000 



ATOMIC CHARGES
   N   1   -0.2574777067
   C   2    0.1843387214
   S   3    0.0622832191
   C   4    0.1869673471
   C   5    0.0973712294
   C   6    0.2492319628
   C   7    0.2020846546
   C   8    0.3364944590
   N   9   -0.1947742743
   C  10    0.2462740227
   O  11   -0.2542448609
   O  12   -0.2728914966
   O  13   -0.4423488562
   O  14   -0.2482179992
   O  15   -0.2729635351
   C  16    0.1131057125
   C  17    0.0157361464
   C  18    0.0157361464
   C  19    0.2350827973
   C  20    0.0214617117
   C  21    0.1387168369
   C  22   -0.0130311350
   C  23    0.0024239133
   C  24    0.0024239133
   C  25    0.0366928561
   C  26    0.0366928561
   O  27   -0.4714271999
   C  28   -0.0037837612
   C  29   -0.0037837612
   C  30    0.2524665693
   C  31   -0.0003103671
   C  32   -0.0003103671
   C  33   -0.0000197550


BOND ANGLES
   2    1    4   C3  Nam   C3     89.402
   2    1    6   C3  Nam   C2     89.983
   4    1    6   C3  Nam   C2    179.385
   1    2    3  Nam   C3  Sox    121.602
   1    2    7  Nam   C3   C3     89.355
   3    2    7  Sox   C3   C3    149.042
   2    3   11   C3  Sox   O2    120.961
   2    3    5   C3  Sox   C3    118.352
   5    3   11   C3  Sox   O2    120.687
   1    4    5  Nam   C3   C3     90.272
   1    4    8  Nam   C3   C2     90.373
   5    4    8   C3   C3   C2    179.355
   4    5   17   C3   C3   C3    165.751
   4    5   18   C3   C3   C3     76.368
   3    5    4  Sox   C3   C3    120.372
  17    5   18   C3   C3   C3     89.384
   3    5   17  Sox   C3   C3     73.877
   3    5   18  Sox   C3   C3    163.261
   1    6    7  Nam   C2   C3     90.988
   1    6   12  Nam   C2   O2    134.242
   7    6   12   C3   C2   O2    134.770
   6    7    9   C2   C3  Nam    120.184
   2    7    6   C3   C3   C2     89.674
   2    7    9   C3   C3  Nam    150.142
   4    8   13   C3   C2   O3    120.349
   4    8   14   C3   C2   O2    119.338
  13    8   14   O3   C2   O2    120.313
   7    9   10   C3  Nam   C2    119.304
   9   10   15  Nam   C2   O2    120.512
   9   10   16  Nam   C2   C3    120.182
  15   10   16   O2   C2   C3    119.306
   8   13   19   C2   O3   C3    119.139
  10   16   22   C2   C3  Car    120.460
  13   19   20   O3   C3  Car    120.151
  19   20   23   C3  Car  Car    119.982
  19   20   24   C3  Car  Car    120.313
  23   20   24  Car  Car  Car    119.704
  25   21   27  Car  Car   O3    119.383
  25   21   26  Car  Car  Car    119.907
  26   21   27  Car  Car   O3    120.709
  16   22   28   C3  Car  Car    120.234
  16   22   29   C3  Car  Car    120.142
  28   22   29  Car  Car  Car    119.624
  20   23   26  Car  Car  Car    119.702
  20   24   25  Car  Car  Car    120.313
  21   25   24  Car  Car  Car    119.664
  21   26   23  Car  Car  Car    120.709
  21   27   30  Car   O3   C3    120.028
  22   28   32  Car  Car  Car    120.184
  22   29   31  Car  Car  Car    120.027
  29   31   33  Car  Car  Car    120.349
  28   32   33  Car  Car  Car    119.467
  31   33   32  Car  Car  Car    120.349


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


CHIRAL ATOMS
  31   33   32   28      0.026
  31   33   32   28      0.026
  31   33   32   28      0.026
  31   33   32   28      0.026