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GCLE:Intermediate for Cephalosporin
GCLE:Intermediate for Cephalosporin ID: B184448
CAS:104146-10-3
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N12C(=O)C(C1SCC(=C2C(=O)OCc1ccc(cc1)OC)CCl)NC(=O)Cc1ccccc1	
FORMULA: C24H23ClN2O5S
MASS: 486.9678
EXACT MASS: 486.1016205
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      S   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7375     0.0000 
   C   3    0.7458     1.0489     0.0000 
   C   4    1.0519     0.7417     0.7458     0.0000 
   C   5    0.7426     1.4332     1.2822     1.7778     0.0000 
   S   6    1.2956     1.7784     0.7432     1.4362     1.4875     0.0000 
   C   7    1.2875     2.0250     1.4829     2.1609     0.7370     1.2931 
   N   8    1.7739     1.2822     1.4332     0.7375     2.5092     2.0250 
   C   9    1.2822     1.7739     1.9619     2.3151     0.7458     2.2333 
   C  10    2.1516     1.4787     2.0250     1.2792     2.8872     2.6924 
   C  11    1.4879     2.1551     1.2792     2.0250     1.2843     0.7396 
   O  12    1.3626     0.7395     1.7884     1.3673     1.9139     2.5150 
   O  13    1.9592     2.5075     2.5675     3.0094     1.2853     2.6821 
   O  14    1.4793     1.6548     2.2251     2.3441     1.2927     2.6831 
   O  15    2.0167     1.2792     2.1551     1.4787     2.6888     2.8895 
   C  16    2.8888     2.2233     2.6970     1.9604     3.6273     3.3125 
   C  17    1.9620     2.6906     2.2225     2.8921     1.2793     1.9687 
   C  18    2.5681     3.0094     3.2334     3.5952     1.9659     3.4078 
   C  19    3.2310     3.7212     3.8534     4.2747     2.5712     3.9331 
   C  20    4.6329     5.1747     5.1933     5.6847     3.9278     5.1485 
   C  21    3.3873     2.6706     3.3125     2.5667     4.1037     3.9719 
   C  22    3.8482     4.2688     4.5075     4.8726     3.2318     4.6365 
   C  23    3.3925     3.9814     3.9192     4.4422     2.6694     3.8585 
   C  24    4.1225     4.7219     4.6241     5.1693     3.3925     4.5118 
   C  25    4.5050     4.9654     5.1335     5.5436     3.8513     5.1957 
  Cl  26    2.5750     3.3126     2.6764     3.3991     1.9614     2.2338 
   O  27    5.3510     5.9076     5.8897     6.4026     4.6361     5.8037 
   C  28    3.3042     2.5667     3.3963     2.6752     3.9666     4.1111 
   C  29    4.1059     3.3997     3.9760     3.2338     4.8305     4.6000 
   C  30    5.8806     6.3908     6.4604     6.9304     5.1882     6.4266 
   C  31    4.6519     3.9241     4.6000     3.8542     5.3543     5.2551 
   C  32    3.9678     3.2353     4.1139     3.4038     4.5958     4.8371 
   C  33    4.5917     3.8542     4.6607     3.9273     5.2500     5.3611 

              C   7      N   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    2.8904     0.0000 
   C   9    1.2848     3.0063     0.0000 
   C  10    3.3892     0.7411     3.2425     0.0000 
   C  11    0.7500     2.6888     1.9687     3.3042     0.0000 
   O  12    2.6002     1.6372     1.9925     1.4706     2.8436     0.0000 
   O  13    1.4834     3.7183     0.7396     3.9802     2.2333     2.7184 
   O  14    1.9661     2.9354     0.7463     2.9977     2.5769     1.5802 
   O  15    3.3042     1.2843     2.8811     0.7417     3.3855     0.9165 
   C  16    4.1071     1.2875     3.9847     0.7447     3.9678     2.1512 
   C  17    0.7396     3.6249     1.4817     4.1003     1.2931     3.1903 
   C  18    2.2250     4.2714     1.2859     4.4397     2.9750     3.0637 
   C  19    2.6741     4.9682     1.9623     5.1662     3.4078     3.8021 
   C  20    3.8554     6.3967     3.4015     6.6344     4.5223     5.2869 
   C  21    4.6525     1.9653     4.3578     1.2875     4.5917     2.3983 
   C  22    3.3947     5.5402     2.5660     5.6699     4.1344     4.2495 
   C  23    2.5655     5.1656     2.2188     5.4571     3.2394     4.1846 
   C  24    3.2252     5.8964     2.9614     6.1985     3.8554     4.9246 
   C  25    3.9199     6.2269     3.2285     6.3850     4.6365     4.9770 
  Cl  26    1.2875     4.1094     2.2280     4.6546     1.4942     3.8699 
   O  27    4.5142     7.1199     4.1337     7.3712     5.1505     6.0297 
   C  28    4.5917     2.2333     4.0945     1.4921     4.6525     2.1040 
   C  29    5.3570     2.5750     5.1022     1.9685     5.2509     3.1449 
   C  30    5.1335     7.6328     4.6272     7.8319     5.7973     6.4435 
   C  31    5.9268     3.2385     5.5496     2.5750     5.8792     3.5591 
   C  32    5.2506     2.9779     4.6464     2.2368     5.3561     2.6910 
   C  33    5.8792     3.4078     5.3454     2.6832     5.9268     3.3678 

              O  13      O  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    1.2875     0.0000 
   O  15    3.6156     2.4959     0.0000 
   C  16    4.7230     3.7125     1.2864     0.0000 
   C  17    1.2848     2.2280     3.9607     4.8265     0.0000 
   C  18    0.7417     1.4900     3.9802     5.1698     1.9609     0.0000 
   C  19    1.2859     2.2296     4.7184     5.8997     2.2250     0.7396 
   C  20    2.6784     3.7160     6.2029     7.3719     3.2351     2.2260 
   C  21    5.0948     3.9731     1.4838     0.7432     5.3488     5.4607 
   C  22    1.9594     2.6755     5.1602     6.3880     2.9625     1.2801 
   C  23    1.4792     2.6723     5.0890     6.2007     1.9606     1.2750 
   C  24    2.2218     3.3998     5.8305     6.9423     2.5623     1.9571 
   C  25    2.5660     3.3987     5.8900     7.1083     3.3947     1.9564 
  Cl  26    1.9661     2.9743     4.5917     5.3587     0.7463     2.5698 
   O  27    3.4046     4.4593     6.9455     8.1100     3.8575     2.9692 
   C  28    4.8134     3.6071     1.2876     1.2951     5.2426     5.0911 
   C  29    5.8399     4.7185     2.2305     1.2875     6.0635     6.2067 
   C  30    3.9215     4.8633     7.3587     8.5620     4.5075     3.3925 
   C  31    6.2774     5.0911     2.6785     1.9653     6.6131     6.5779 
   C  32    5.3421     4.0894     1.9709     1.9736     5.8750     5.5442 
   C  33    6.0513     4.8109     2.5750     2.2333     6.5275     6.2745 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.4864     0.0000 
   C  21    6.1997     7.6851     0.0000 
   C  22    0.7375     1.2876     6.6240     0.0000 
   C  23    0.7354     1.2900     6.5705     1.2771     0.0000 
   C  24    1.2833     0.7500     7.3125     1.4838     0.7426     0.0000 
   C  25    1.2801     0.7442     7.3577     0.7396     1.4792     1.2885 
  Cl  26    2.6750     3.3989     5.9279     3.3953     2.2251     2.6650 
   O  27    2.2296     0.7432     8.4279     1.9677     1.9705     1.2951 
   C  28    5.8287     7.3125     0.7500     6.1894     6.2657     7.0007 
   C  29    6.9458     8.4314     0.7468     7.3643     7.3163     8.0584 
   C  30    2.6696     1.2781     8.8315     2.2225     2.5681     1.9659 
   C  31    7.3162     8.8009     1.2875     7.6784     7.7398     8.4775 
   C  32    6.2720     7.7420     1.2935     6.5667     6.7616     7.4854 
   C  33    7.0046     8.4775     1.4900     7.3068     7.4827     8.2101 

              C  25     Cl  26      O  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
  Cl  26    3.7043     0.0000 
   O  27    1.2918     3.9253     0.0000 
   C  28    6.9286     5.8792     8.0548     0.0000 
   C  29    8.0992     6.6227     9.1743     1.2972     0.0000 
   C  30    1.4829     4.6263     0.7376     8.4107     9.5745     0.0000 
   C  31    8.4177     7.2067     9.5434     1.4900     0.7432     9.9001 
   C  32    7.3050     6.5351     8.4791     0.7447     1.4958     8.7859 
   C  33    8.0453     7.1667     9.2156     1.2875     1.2951     9.5265 

              C  31      C  32      C  33
              ---------------------------------
   C  31    0.0000 
   C  32    1.2915     0.0000 
   C  33    0.7500     0.7411     0.0000 



ATOMIC CHARGES
   N   1   -0.2421874002
   C   2    0.2525852044
   C   3    0.1569701052
   C   4    0.2001788235
   C   5    0.1249501195
   S   6   -0.1140700353
   C   7    0.0028728041
   N   8   -0.1948408781
   C   9    0.3549307694
   C  10    0.2462732728
   C  11    0.0838269330
   O  12   -0.2725659394
   O  13   -0.4395844318
   O  14   -0.2434907782
   O  15   -0.2729635383
   C  16    0.1131057092
   C  17    0.1191826430
   C  18    0.2354082671
   C  19    0.0214727800
   C  20    0.1387168369
   C  21   -0.0130311350
   C  22    0.0024240538
   C  23    0.0024240538
   C  24    0.0366928566
   C  25    0.0366928566
  Cl  26   -0.1088053106
   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    3   C2  Nam   C3     89.993
   2    1    5   C2  Nam   C2    151.056
   3    1    5   C3  Nam   C2    118.951
   1    2   12  Nam   C2   O2    134.585
   1    2    4  Nam   C2   C3     90.645
   4    2   12   C3   C2   O2    134.770
   1    3    4  Nam   C3   C3     89.685
   1    3    6  Nam   C3   S3    120.939
   4    3    6   C3   C3   S3    149.376
   3    4    8   C3   C3  Nam    150.138
   2    4    3   C2   C3   C3     89.677
   2    4    8   C2   C3  Nam    120.184
   1    5    7  Nam   C2   C2    120.949
   1    5    9  Nam   C2   C2    118.951
   7    5    9   C2   C2   C2    120.100
   3    6   11   C3   S3   C3    119.233
   5    7   11   C2   C2   C3    119.462
   5    7   17   C2   C2   C3    120.072
  11    7   17   C3   C2   C3    120.466
   4    8   10   C3  Nam   C2    119.795
   5    9   13   C2   C2   O3    119.828
   5    9   14   C2   C2   O2    120.067
  13    9   14   O3   C2   O2    120.105
   8   10   15  Nam   C2   O2    120.021
   8   10   16  Nam   C2   C3    120.116
  15   10   16   O2   C2   C3    119.863
   6   11    7   S3   C3   C2    120.466
   9   13   18   C2   O3   C3    120.466
  10   16   21   C2   C3  Car    119.835
   7   17   26   C2   C3   Cl    120.105
  13   18   19   O3   C3  Car    120.466
  18   19   22   C3  Car  Car    120.139
  18   19   23   C3  Car  Car    119.626
  22   19   23  Car  Car  Car    120.234
  24   20   27  Car  Car   O3    120.301
  24   20   25  Car  Car  Car    119.148
  25   20   27  Car  Car   O3    120.551
  16   21   28   C3  Car  Car    120.301
  16   21   29   C3  Car  Car    119.556
  28   21   29  Car  Car  Car    120.143
  19   22   25  Car  Car  Car    120.139
  19   23   24  Car  Car  Car    120.503
  20   24   23  Car  Car  Car    119.589
  20   25   22  Car  Car  Car    120.386
  20   27   30  Car   O3   C3    119.330
  21   28   32  Car  Car  Car    119.863
  21   29   31  Car  Car  Car    119.556
  29   31   33  Car  Car  Car    120.301
  28   32   33  Car  Car  Car    120.116
  31   33   32  Car  Car  Car    120.021


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


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