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7-Phenyl acetamido-3-Hydroxy-3-Cephem-4-Carboxylic acid Diphenylmethyl ester , 3-OH
7-Phenyl acetamido-3-Hydroxy-3-Cephem-4-Carboxylic acid Diphenylmethyl ester , 3-OH ID: B184446
CAS:54639-48-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N12C(=C(CSC2C(C1=O)NC(=O)Cc1ccccc1)O)C(=O)OC(c1ccccc1)c1ccccc1	
FORMULA: C28H24N2O5S
MASS: 500.5656
EXACT MASS: 500.1405929
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7426     0.0000 
   C   3    0.7375     1.4332     0.0000 
   C   4    0.7459     1.2801     1.0519     0.0000 
   C   5    1.0461     1.7713     0.7417     0.7417     0.0000 
   C   6    1.2864     0.7458     1.7804     1.9632     2.3151     0.0000 
   S   7    1.2998     1.4876     1.7849     0.7468     1.4362     2.2333 
   C   8    1.2958     0.7442     2.0333     1.4864     2.1609     1.2848 
   O   9    1.9677     1.2931     2.5167     2.5732     3.0125     0.7418 
   N  10    1.6890     2.4316     1.1042     1.4820     0.7427     2.8749 
   C  11    2.5681     1.9659     3.0094     3.2318     3.5906     1.2818 
   C  12    1.9272     2.6287     1.1971     1.9910     1.2895     2.8926 
   C  13    1.4946     1.2834     2.1641     1.2875     2.0292     1.9623 
   O  14    1.0371     1.4300     0.7375     1.6547     1.4792     1.4354 
   O  15    1.4792     1.2864     1.6603     2.2250     2.3454     0.7426 
   O  16    1.6719     2.2595     0.9839     2.0127     1.4834     2.3558 
   C  17    3.2359     2.5753     3.7272     3.8554     4.2747     1.9623 
   C  18    2.6760     2.2333     2.9466     3.4029     3.6165     1.4876 
   C  19    2.6693     3.3667     1.9379     2.6962     1.9682     3.5940 
   O  20    1.9743     1.2918     2.7029     2.2296     2.8959     1.4853 
   C  21    3.1816     3.8243     2.4467     3.3261     2.6253     3.9273 
   C  22    2.2250     1.9687     2.3506     2.9708     3.0621     1.2885 
   C  23    3.4012     2.9750     3.6196     4.1344     4.3126     2.2292 
   C  24    3.8554     3.2394     4.2753     4.5133     4.8751     2.5691 
   C  25    3.4015     2.6783     3.9906     3.9251     4.4450     2.2210 
   C  26    3.9000     4.5602     3.1625     3.9837     3.2593     4.6790 
   C  27    3.1250     3.6747     2.4327     3.4299     2.8067     3.6386 
   C  28    3.7042     3.4018     3.7826     4.4501     4.5115     2.6740 
   C  29    4.5142     3.8606     4.9745     5.1407     5.5479     3.2328 
   C  30    4.1277     3.3980     4.7265     4.6273     5.1684     2.9585 
   C  31    2.6720     2.5748     2.6015     3.4026     3.3426     1.9665 
   C  32    3.7969     4.2950     3.1310     4.1486     3.5426     4.1713 
   C  33    4.4565     5.0734     3.7265     4.6170     3.9109     5.1042 
   C  34    4.6329     3.9278     5.1747     5.1907     5.6789     3.3952 
   C  35    4.4180     4.9625     3.7193     4.6953     4.0383     4.8852 
   C  36    3.3929     3.2352     3.3385     4.1292     4.0799     2.5698 

              S   7      C   8      O   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   S   7    0.0000 
   C   8    1.2931     0.0000 
   O   9    2.6862     1.4876     0.0000 
   N  10    2.1438     2.8879     3.6038     0.0000 
   C  11    3.4063     2.2251     0.7375     4.1136     0.0000 
   C  12    2.7183     3.2174     3.6336     0.7475     4.0305     0.0000 
   C  13    0.7475     0.7417     2.2293     2.7685     2.9668     3.2512 
   O  14    2.3175     2.1587     2.1599     1.7281     2.5100     1.5216 
   O  15    2.6820     1.9633     1.2834     2.7420     1.4792     2.5700 
   O  16    2.7564     2.9410     3.0803     1.2875     3.3960     0.7425 
   C  17    3.9331     2.6741     1.2822     4.8291     0.7468     4.7717 
   C  18    3.7209     2.6790     1.2848     4.0282     0.7411     3.8122 
   C  19    3.4037     3.9592     4.3308     1.2912     4.6806     0.7422 
   O  20    1.9714     0.7432     1.2906     3.6151     1.9650     3.8991 
   C  21    4.0558     4.4753     4.6405     2.0009     4.8891     1.3375 
   C  22    3.4108     2.5733     1.4817     3.3938     1.2792     3.1154 
   C  23    4.4626     3.4026     1.9609     4.6771     1.2843     4.3922 
   C  24    4.6423     3.4014     1.9606     5.3783     1.2873     5.2411 
   C  25    3.8622     2.5691     1.4792     5.0678     1.2834     5.1122 
   C  26    4.6951     5.1958     5.3925     2.5748     5.6330     2.0021 
   C  27    4.1765     4.3794     4.3093     2.3216     4.4600     1.5773 
   C  28    4.8714     3.9245     2.5640     4.7688     1.9579     4.3757 
   C  29    5.2020     3.9265     2.5675     6.0787     1.9655     5.9679 
   C  30    4.5140     3.2270     2.2167     5.8001     1.9587     5.8495 
   C  31    3.9363     3.2375     2.2243     3.5251     1.9588     3.0981 
   C  32    4.8951     5.0186     4.7961     3.0627     4.8518     2.3194 
   C  33    5.3444     5.7448     5.7889     3.2587     5.9481     2.6269 
   C  34    5.1444     3.8513     2.6696     6.2697     2.2260     6.2446 
   C  35    5.4396     5.6718     5.5261     3.4691     5.5988     2.7601 
   C  36    4.6395     3.8546     2.6703     4.2452     2.2208     3.7822 

              C  13      O  14      O  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    2.5105     0.0000 
   O  15    2.5698     1.0519     0.0000 
   O  16    3.1422     0.9210     1.9174     0.0000 
   C  17    3.3989     3.2530     2.2260     4.1425     0.0000 
   C  18    3.4034     2.3193     1.2873     3.1148     1.2875     0.0000 
   C  19    3.9719     2.1818     3.2035     1.2876     5.4266     4.3944 
   O  20    1.2859     2.6978     2.2280     3.5506     2.2251     2.5754 
   C  21    4.5730     2.4934     3.4214     1.5804     5.6327     4.4992 
   C  22    3.2369     1.6659     0.7458     2.4014     1.9620     0.7396 
   C  23    4.1333     2.9503     1.9672     3.6679     1.4838     0.7417 
   C  24    4.1325     3.7241     2.6724     4.5666     0.7459     1.4792 
   C  25    3.2340     3.6263     2.6695     4.5426     0.7334     1.9581 
   C  26    5.2526     3.2445     4.1696     2.3290     6.3751     5.2239 
   C  27    4.5955     2.2578     3.0400     1.4547     5.1903     3.9930 
   C  28    4.6316     3.0621     2.2250     3.6337     2.2243     1.2792 
   C  29    4.6343     4.4477     3.3980     5.3016     1.2853     2.2225 
   C  30    3.8492     4.3609     3.3908     5.2756     1.2750     2.5625 
   C  31    3.8582     1.8646     1.2885     2.3556     2.5708     1.2833 
   C  32    5.2829     2.8650     3.5127     2.1471     5.5563     4.3046 
   C  33    5.8635     3.6929     4.5258     2.8139     6.6764     5.4658 
   C  34    4.5096     4.7288     3.7052     5.6216     1.4792     2.6712 
   C  35    5.8834     3.5385     4.2437     2.7466     6.3054     5.0544 
   C  36    4.5119     2.6013     1.9623     3.0424     2.6751     1.4797 

              C  19      O  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   O  20    4.6406     0.0000 
   C  21    0.7425     5.1155     0.0000 
   C  22    3.6717     2.6790     3.7600     0.0000 
   C  23    4.9187     3.2369     4.9343     1.2859     0.0000 
   C  24    5.8526     2.9709     5.9780     2.2188     1.2750     0.0000 
   C  25    5.8045     1.9632     6.0846     2.5626     2.2171     1.2848 
   C  26    1.2916     5.8495     0.7521     4.4843     5.6294     6.7030 
   C  27    1.2827     4.9542     0.7368     3.2576     4.3578     5.4672 
   C  28    4.8122     3.8546     4.7171     1.4792     0.7406     1.9532 
   C  29    6.5885     3.4014     6.7210     2.9621     1.9547     0.7432 
   C  30    6.5405     2.5634     6.8108     3.2234     2.6642     1.4838 
   C  31    3.5331     3.4045     3.4750     0.7426     1.4864     2.6683 
   C  32    1.9622     5.5526     1.2827     3.5947     4.5604     5.7469 
   C  33    1.9680     6.3643     1.2916     4.7349     5.7876     6.9331 
   C  34    6.9050     3.2302     7.1070     3.3934     2.5625     1.2875 
   C  35    2.2333     6.2361     1.4908     4.3441     5.3009     6.4947 
   C  36    4.1600     3.9268     4.0150     1.2813     1.2876     2.5626 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    6.8349     0.0000 
   C  27    5.7019     1.2905     0.0000 
   C  28    2.9577     5.3668     4.0769     0.0000 
   C  29    1.4833     7.4463     6.2089     2.5626     0.0000 
   C  30    0.7375     7.5600     6.4116     3.3890     1.2864     0.0000 
   C  31    3.2273     4.1542     2.8757     1.2822     3.3948     3.8459 
   C  32    6.1233     1.4888     0.7425     4.1676     6.4782     6.8097 
   C  33    7.1902     0.7425     1.4888     5.4361     7.6723     7.9004 
   C  34    1.2822     7.8468     6.6464     3.2273     0.7447     0.7417 
   C  35    6.8678     1.2907     1.2937     4.8861     7.2247     7.5571 
   C  36    3.3916     4.6466     3.3563     0.7432     3.2286     3.9161 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    3.0849     0.0000 
   C  33    4.3017     1.2905     0.0000 
   C  34    3.9207     6.9756     8.1276     0.0000 
   C  35    3.8302     0.7499     0.7448     7.7254     0.0000 
   C  36    0.7375     3.4253     4.6967     3.8501     4.1428     0.0000 




ATOMIC CHARGES
   N   1   -0.2394450906
   C   2    0.1668479768
   C   3    0.2526639751
   C   4    0.1571795793
   C   5    0.2001827844
   C   6    0.3585954293
   S   7   -0.1102451514
   C   8    0.2038951584
   O   9   -0.4390591561
   N  10   -0.1948408606
   C  11    0.2137832731
   C  12    0.2462732728
   C  13    0.1296026432
   O  14   -0.2725648512
   O  15   -0.2433538477
   O  16   -0.2729635383
   C  17    0.0215903823
   C  18    0.0215903823
   C  19    0.1131057092
   O  20   -0.2888523360
   C  21   -0.0130311350
   C  22   -0.0004798791
   C  23   -0.0004798791
   C  24   -0.0004798791
   C  25   -0.0004798791
   C  26   -0.0037837612
   C  27   -0.0037837612
   C  28   -0.0001983295
   C  29   -0.0001983295
   C  30   -0.0001983295
   C  31   -0.0001983295
   C  32   -0.0003103671
   C  33   -0.0003103671
   C  34   -0.0000168765
   C  35   -0.0000197550
   C  36   -0.0000168765


BOND ANGLES
   2    1    3   C2  Nam   C2    151.056
   2    1    4   C2  Nam   C3    118.629
   3    1    4   C2  Nam   C3     90.315
   1    2    6  Nam   C2   C2    119.589
   1    2    8  Nam   C2   C2    121.263
   6    2    8   C2   C2   C2    119.148
   1    3   14  Nam   C2   O2     89.355
   1    3    5  Nam   C2   C3     90.004
   5    3   14   C3   C2   O2    179.359
   1    4    5  Nam   C3   C3     89.364
   1    4    7  Nam   C3   S3    121.103
   5    4    7   C3   C3   S3    149.533
   4    5   10   C3   C3  Nam    173.558
   3    5    4   C2   C3   C3     90.317
   3    5   10   C2   C3  Nam     96.125
   2    6    9   C2   C2   O3    120.745
   2    6   15   C2   C2   O2    119.589
   9    6   15   O3   C2   O2    119.666
   4    7   13   C3   S3   C3    119.007
   2    8   20   C2   C2   O2    120.551
   2    8   13   C2   C2   C3    119.473
  13    8   20   C3   C2   O2    119.977
   6    9   11   C2   O3   C3    120.100
   5   10   12   C3  Nam   C2    119.846
   9   11   17   O3   C3  Car    119.498
   9   11   18   O3   C3  Car    120.666
  17   11   18  Car   C3  Car    119.836
  10   12   16  Nam   C2   O2    119.557
  10   12   19  Nam   C2   C3    120.168
  16   12   19   O2   C2   C3    120.275
   7   13    8   S3   C3   C2    120.526
  11   17   24   C3  Car  Car    119.182
  11   17   25   C3  Car  Car    120.234
  24   17   25  Car  Car  Car    120.584
  11   18   22   C3  Car  Car    119.513
  11   18   23   C3  Car  Car    120.021
  22   18   23  Car  Car  Car    120.466
  12   19   21   C2   C3  Car    128.556
  19   21   26   C3  Car  Car    119.578
  19   21   27   C3  Car  Car    120.256
  26   21   27  Car  Car  Car    120.166
  18   22   31  Car  Car  Car    119.946
  18   23   28  Car  Car  Car    119.306
  17   24   29  Car  Car  Car    119.341
  17   25   30  Car  Car  Car    120.192
  21   26   33  Car  Car  Car    119.578
  21   27   32  Car  Car  Car    120.256
  23   28   36  Car  Car  Car    120.392
  24   29   34  Car  Car  Car    119.835
  25   30   34  Car  Car  Car    120.184
  22   31   36  Car  Car  Car    119.915
  27   32   35  Car  Car  Car    120.189
  26   33   35  Car  Car  Car    120.419
  29   34   30  Car  Car  Car    119.863
  32   35   33  Car  Car  Car    119.392
  28   36   31  Car  Car  Car    119.975


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


CHIRAL ATOMS
  26   33   35   32      0.026
  26   33   35   32      0.026