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Hederagenin
Hederagenin ID: B192339
CAS:465-99-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:[C@]12(C(=CC[C@H]3[C@]1(CCC1[C@@]3(CC[C@@H]([C@]1(CO)C)O)C)C)[C@@H]1[C@@](C(=O)O)(CC2)CCC(C1)(C)C)C	
FORMULA: C30H48O4
MASS: 472.6997
EXACT MASS: 472.3552600
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    0.5938     1.0357     0.0000 
   C   4    1.5829     1.7960     1.0417     0.0000 
   C   5    1.2057     1.0458     1.7995     2.7514     0.0000 
   C   6    1.0419     0.6047     1.5863     2.4006     0.6010     0.0000 
   C   7    1.0375     1.1985     0.6047     0.5975     2.1680     1.8032 
   C   8    1.7960     2.1600     1.2021     0.6000     3.0017     2.7501 
   C   9    2.3970     2.7469     1.8032     1.0398     3.6027     3.3422 
   C  10    1.0357     0.5938     1.2000     1.5891     1.5869     1.0375 
   C  11    1.5910     1.5910     2.1600     3.1739     0.5975     1.1985 
   C  12    0.6047     1.0419     1.0375     2.0792     1.0398     1.2000 
   C  13    1.0357     1.5851     0.6000     1.2021     2.1629     2.0776 
   C  14    1.1985     1.0375     1.0419     1.0378     2.0833     1.5910 
   C  15    1.0458     1.2057     1.5869     2.6173     0.6000     1.0398 
   C  16    2.0750     2.1600     1.5910     0.6010     3.1780     2.7514 
   C  17    1.5863     2.0776     1.0419     1.0378     2.7532     2.6175 
   C  18    1.8032     1.5910     2.3970     3.3397     0.5975     1.0375 
   C  19    1.5892     1.0419     2.0776     2.7501     1.0398     0.6000 
   C  20    2.7435     2.9945     2.1640     1.1985     3.9346     3.5991 
   C  21    2.0818     1.5918     2.6150     3.3422     1.2000     1.0398 
   O  22    1.5910     1.8032     2.0750     3.1167     1.0378     1.5863 
   C  23    2.6090     2.7435     2.0792     1.0375     3.7472     3.3397 
   C  24    2.1660     1.8032     2.7469     3.5991     1.0378     1.1985 
   C  25    2.4722     2.9218     1.9007     1.4379     3.6528     3.4869 
   C  26    0.6000     1.2000     0.5938     1.5829     1.5918     1.5892 
   O  27    2.1680     2.0833     2.7474     3.7472     1.0375     1.5869 
   C  28    0.5938     0.5938     0.6000     1.2021     1.5869     1.1985 
   C  29    1.5829     1.5829     1.2021     0.6000     2.6173     2.1640 
   C  30    2.9329     3.3207     2.3426     1.6408     4.1338     3.9088 
   O  31    3.3358     3.5955     2.7514     1.7995     4.5312     4.2002 
   O  32    2.0837     2.6013     1.5677     1.4705     3.2122     3.1239 
   C  33    2.4338     1.8717     2.9035     3.4838     1.7427     1.4338 
   C  34    2.6792     2.1813     3.2094     3.9060     1.7427     1.6373 
   H  35    0.6047     0.6047     1.1985     2.1640     0.6010     0.6000 
   H  36    1.1985     1.5863     0.6047     0.5975     2.4042     2.1660 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0378     0.0000 
   C   9    1.5863     0.6010     0.0000 
   C  10    1.0419     2.0797     2.6175     0.0000 
   C  11    2.6173     3.3397     3.9346     2.1600     0.0000 
   C  12    1.5910     2.1640     2.7514     1.5863     1.1985     0.0000 
   C  13    1.0419     1.0417     1.5910     1.8000     2.3970     1.1985 
   C  14    0.6000     1.5865     2.0776     0.6047     2.6173     1.8032 
   C  15    2.0833     2.7514     3.3436     1.7995     0.5975     0.6010 
   C  16    1.0375     1.0398     1.2000     1.8032     3.6499     2.6173 
   C  17    1.2000     0.5975     1.0375     2.1646     3.0017     1.8032 
   C  18    2.7514     3.5991     4.2002     2.0750     0.6000     1.5863 
   C  19    2.1660     3.1754     3.7483     1.1985     1.5863     1.8000 
   C  20    1.7960     1.0375     0.5975     2.7501     4.3240     3.1739 
   C  21    2.7532     3.7483     4.3289     1.7995     1.5865     2.1636 
   O  22    2.6173     3.1739     3.7472     2.3970     0.6000     1.0375 
   C  23    1.5829     1.1985     1.0378     2.4006     4.1973     3.1167 
   C  24    3.0017     3.9337     4.5301     2.1600     1.2000     2.0776 
   C  25    1.8722     0.8500     0.6010     2.9090     3.9016     2.7035 
   C  26    1.1985     1.5829     2.1600     1.5851     1.8032     0.6047 
   O  27    3.1780     3.9346     4.5312     2.6131     0.6010     1.7995 
   C  28    0.6047     1.5891     2.1660     0.6000     2.0750     1.1985 
   C  29    0.5975     1.2000     1.5878     1.2021     3.1167     2.1640 
   C  30    2.1795     1.1608     0.6010     3.2152     4.4258     3.2293 
   O  31    2.3970     1.5869     1.0375     3.3422     4.9097     3.7472 
   O  32    1.7263     0.9042     1.0398     2.7032     3.4026     2.2156 
   C  33    2.9236     3.9544     4.5082     1.8948     2.1758     2.6260 
   C  34    3.3237     4.3310     4.9060     2.3367     2.0283     2.7424 
   H  35    1.5910     2.4006     3.0017     1.1985     1.0375     0.6000 
   H  36    0.6000     0.5975     1.1985     1.5892     2.7514     1.5910 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.5892     0.0000 
   C  15    1.7995     2.1680     0.0000 
   C  16    1.8032     1.1985     3.1208     0.0000 
   C  17    0.6047     1.8000     2.4042     1.5863     0.0000 
   C  18    2.7469     2.6173     1.0378     3.7472     3.3422     0.0000 
   C  19    2.6147     1.8032     1.5878     3.0017     3.1195     1.1985 
   C  20    2.0792     2.1600     3.7472     1.0378     1.5829     4.5274 
   C  21    3.1174     2.4042     1.8000     3.6027     3.6524     1.0378 
   O  22    2.1600     2.7514     0.5975     3.6499     2.7514     1.2000 
   C  23    2.1640     1.7960     3.6499     0.5975     1.7960     4.3240 
   C  24    3.1726     2.7514     1.5865     3.9346     3.7483     0.6000 
   C  25    1.5059     2.4352     3.3042     1.7468     0.9029     4.2435 
   C  26    0.5938     1.5863     1.2057     2.1600     1.1985     2.1660 
   O  27    2.9980     3.1208     1.1985     4.2014     3.6027     0.6010 
   C  28    1.2000     0.6047     1.5869     1.5910     1.5892     2.1600 
   C  29    1.5891     0.5975     2.6173     0.6010     1.5865     3.1739 
   C  30    2.0353     2.6786     3.8292     1.7468     1.4353     4.7300 
   O  31    2.6173     2.7469     4.3280     1.5863     2.0750     5.1250 
   O  32    1.0548     2.3249     2.8095     1.9419     0.5386     3.7898 
   C  33    3.4541     2.4753     2.3360     3.6502     3.9430     1.6352 
   C  34    3.7149     2.9372     2.3360     4.1315     4.2482     1.4332 
   H  35    1.5863     1.5910     0.6010     2.6173     2.1660     1.1985 
   H  36    0.6047     1.2000     2.1680     1.1985     0.6000     3.0017 

              C  19      C  20      C  21      O  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.9337     0.0000 
   C  21    0.6010     4.5301     0.0000 
   O  22    2.0776     4.1973     2.1626     0.0000 
   C  23    3.5991     0.6000     4.2002     4.1542     0.0000 
   C  24    1.0375     4.7976     0.5975     1.8000     4.5274     0.0000 
   C  25    3.9577     1.1579     4.5114     3.6273     1.6388     4.6382 
   C  26    2.1646     2.6090     2.6180     1.5910     2.6090     2.6175 
   O  27    1.7995     4.9097     1.5863     1.0398     4.7608     1.0398 
   C  28    1.5863     2.4006     2.1629     2.1600     2.1640     2.3970 
   C  29    2.4006     1.5863     3.0017     3.1739     1.1985     3.3397 
   C  30    4.3340     0.8489     4.9090     4.1860     1.4372     5.0870 
   O  31    4.5301     0.6010     5.1275     4.7608     1.0398     5.3987 
   O  32    3.6419     1.6373     4.1627     3.0842     2.0064     4.2270 
   C  33    0.8460     4.6353     0.5975     2.7412     4.2410     1.1550 
   C  34    1.1579     5.0844     0.5975     2.6257     4.7277     0.8450 
   H  35    1.2000     3.3397     1.5878     1.1985     3.1739     1.5863 
   H  36    2.6175     1.5829     3.1781     2.6173     1.5829     3.3422 

              C  25      C  26      O  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.0992     0.0000 
   O  27    4.5025     2.4042     0.0000 
   C  28    2.3828     1.0357     2.6131     0.0000 
   C  29    2.0328     1.7960     3.6499     1.0417     0.0000 
   C  30    0.6000     2.6262     5.0262     2.7482     2.1811     0.0000 
   O  31    1.4353     3.1698     5.4988     3.0017     2.1629     0.9029 
   O  32    0.6000     1.6238     4.0003     2.1266     2.0561     1.2000 
   C  33    4.7598     3.0105     2.1762     2.3771     3.0589     5.1030 
   C  34    5.1030     3.2122     1.8684     2.7423     3.5323     5.4905 
   H  35    3.0616     1.0419     1.5869     1.0375     2.0792     3.5346 
   H  36    1.3417     1.0375     3.3436     1.0419     1.0378     1.7450 

              O  31      O  32      C  33      C  34      H  35      H  36
              ------------------------------------------------------------------
   O  31    0.0000 
   O  32    2.0063     0.0000 
   C  33    5.2205     4.4711     0.0000 
   C  34    5.6783     4.7598     0.6000     0.0000 
   H  35    3.9346     2.6408     2.0288     2.1773     0.0000 
   H  36    2.1600     1.1292     3.4187     3.7666     1.8032     0.0000 




ATOMIC CHARGES
   C   1    0.0143172653
   C   2   -0.0528539419
   C   3    0.0000739291
   C   4   -0.0028221029
   C   5    0.0935513222
   C   6    0.0056193341
   C   7   -0.0147345671
   C   8    0.0045599034
   C   9    0.0587340024
   C  10   -0.0352391051
   C  11    0.3637937506
   C  12    0.0042459018
   C  13    0.0000149167
   C  14    0.0214298213
   C  15    0.0110156821
   C  16    0.0023253322
   C  17    0.0001525441
   C  18    0.0107026719
   C  19    0.0002958186
   C  20    0.1543084844
   C  21    0.0000270146
   O  22   -0.2456831072
   C  23    0.0329563906
   C  24    0.0005463458
   C  25    0.1843909784
   C  26    0.0040132157
   O  27   -0.2456831072
   C  28    0.0000134819
   C  29   -0.0002865285
   C  30    0.0051523985
   O  31   -0.2230652972
   O  32   -0.2203401516
   C  33    0.0000006100
   C  34    0.0000006100
   H  35    0.0362928469
   H  36    0.0321733361


BOND ANGLES
   2    1    3   C2   C3   C3    120.343
   2    1   12   C2   C3   C3    119.745
   2    1   26   C2   C3   C3    179.974
   3    1   12   C3   C3   C3    119.912
   3    1   26   C3   C3   C3     59.657
  12    1   26   C3   C3   C3     60.255
   1    2    6   C3   C2   C3    119.745
   1    2   10   C3   C2   C2    120.343
   6    2   10   C3   C2   C2    119.912
   1    3    7   C3   C3   C3    119.912
   1    3   13   C3   C3   C3    120.343
   1    3   28   C3   C3   C3     59.657
   7    3   13   C3   C3   C3    119.745
   7    3   28   C3   C3   C3     60.255
  13    3   28   C3   C3   C3    179.974
   7    4    8   C3   C3   C3    120.140
   7    4   16   C3   C3   C3    119.917
   7    4   29   C3   C3   C3     59.860
   8    4   16   C3   C3   C3    119.944
   8    4   29   C3   C3   C3    179.974
  16    4   29   C3   C3   C3     60.056
   6    5   11   C3   C3  Cac    179.804
   6    5   18   C3   C3   C3    119.917
   6    5   15   C3   C3   C3    119.944
  11    5   18  Cac   C3   C3     60.280
  11    5   15  Cac   C3   C3     59.860
  15    5   18   C3   C3   C3    120.140
   2    6    5   C2   C3   C3    120.312
   5    6   19   C3   C3   C3    119.944
   5    6   35   C3   C3   HC     60.056
   2    6   19   C2   C3   C3    119.745
   2    6   35   C2   C3   HC     60.255
  19    6   35   C3   C3   HC    179.974
   3    7    4   C3   C3   C3    120.115
   4    7   36   C3   C3   HC     59.860
   4    7   14   C3   C3   C3    120.140
   3    7   36   C3   C3   HC     60.255
   3    7   14   C3   C3   C3    119.745
  14    7   36   C3   C3   HC    179.974
   4    8    9   C3   C3   C3    119.944
   4    8   17   C3   C3   C3    120.140
   9    8   17   C3   C3   C3    119.917
   8    9   20   C3   C3   C3    119.917
   8    9   25   C3   C3   C3     90.000
   8    9   30   C3   C3   C3    149.887
  20    9   25   C3   C3   C3    150.083
  20    9   30   C3   C3   C3     90.196
  25    9   30   C3   C3   C3     59.887
   2   10   14   C2   C2   C3    119.912
   5   11   22   C3  Cac O.co2    120.140
   5   11   27   C3  Cac O.co2    119.917
  22   11   27 O.co2  Cac O.co2    119.944
   1   12   15   C3   C3   C3    120.312
   3   13   17   C3   C3   C3    119.745
   7   14   10   C3   C3   C2    119.745
   5   15   12   C3   C3   C3    119.944
   4   16   23   C3   C3   C3    119.917
   8   17   13   C3   C3   C3    120.115
   5   18   24   C3   C3   C3    120.140
   6   19   21   C3   C3   C3    119.944
   9   20   31   C3   C3   O3    119.917
   9   20   23   C3   C3   C3    120.140
  23   20   31   C3   C3   O3    119.944
  19   21   33   C3   C3   C3     89.804
  19   21   34   C3   C3   C3    150.083
  19   21   24   C3   C3   C3    119.917
  33   21   34   C3   C3   C3     60.280
  24   21   33   C3   C3   C3    150.280
  24   21   34   C3   C3   C3     90.000
  16   23   20   C3   C3   C3    120.140
  18   24   21   C3   C3   C3    120.140
   9   25   32   C3   C3   O3    119.944


TORSION ANGLES
   6    2    1    3    179.974
   6    2    1   12      0.026
   6    2    1   26    180.000
  10    2    1    3      0.026
  10    2    1   12    179.974
  10    2    1   26    180.000
   7    3    1    2      0.026
   7    3    1   12    179.974
   7    3    1   26    179.974
  13    3    1    2    179.974
  13    3    1   12      0.026
  13    3    1   26      0.026
  28    3    1    2      0.026
  28    3    1   12    179.974
  28    3    1   26    179.974
   8    4    7    3      0.026
   8    4    7   36      0.026
   8    4    7   14    179.974
  16    4    7    3    179.974
  16    4    7   36    179.974
  16    4    7   14      0.026
  29    4    7    3    179.974
  29    4    7   36    179.974
  29    4    7   14      0.026
  11    5    6    2      0.026
  11    5    6   19    179.974
  11    5    6   35      0.026
  18    5    6    2    179.974
  18    5    6   19      0.026
  18    5    6   35    179.974
  15    5    6    2      0.026
  15    5    6   19    179.974
  15    5    6   35      0.026
   5    6    2    1      0.026
   5    6    2   10    179.974
  19    6    2    1    179.974
  19    6    2   10      0.026
  35    6    2    1      0.026
  35    6    2   10    179.974
   4    7    3    1    179.974
   4    7    3   13      0.026
   4    7    3   28    179.974
  36    7    3    1    179.974
  36    7    3   13      0.026
  36    7    3   28    179.974
  14    7    3    1      0.026
  14    7    3   13    179.974
  14    7    3   28      0.026
   9    8    4    7    179.974
   9    8    4   16      0.026
   9    8    4   29    180.000
  17    8    4    7      0.026
  17    8    4   16    179.974
  17    8    4   29    180.000
  20    9    8    4      0.026
  20    9    8   17    179.974
  25    9    8    4    179.974
  25    9    8   17      0.026
  30    9    8    4    179.974
  30    9    8   17      0.026
  14   10    2    1      0.026
  14   10    2    6    179.974
   6    5   11   22      0.026
   6    5   11   27    179.974
  18    5   11   22    179.974
  18    5   11   27      0.026
  15    5   11   22      0.026
  15    5   11   27    179.974
  15   12    1    2      0.026
  15   12    1    3    179.974
  15   12    1   26    179.974
  17   13    3    1    179.974
  17   13    3    7      0.026
  17   13    3   28    180.000
   7   14   10    2      0.026
   5   15   12    1      0.026
  23   16    4    7    179.974
  23   16    4    8      0.026
  23   16    4   29    179.974
   8   17   13    3      0.026
  24   18    5    6      0.026
  24   18    5   11    179.974
  24   18    5   15    179.974
  21   19    6    5      0.026
  21   19    6    2    179.974
  21   19    6   35    180.000
  31   20    9    8    179.974
  31   20    9   25      0.026
  31   20    9   30      0.026
  23   20    9    8      0.026
  23   20    9   25    179.974
  23   20    9   30    179.974
  33   21   19    6    179.974
  34   21   19    6    179.974
  24   21   19    6      0.026
  20   23   16    4      0.026
  21   24   18    5      0.026
   8    9   25   32      0.026
  20    9   25   32    179.974
  30    9   25   32    179.974
   6    5   15   12      0.026
  11    5   15   12    179.974
  18    5   15   12    179.974
   4    7   14   10    179.974
   3    7   14   10      0.026
  36    7   14   10    180.000
  13   17    8    4      0.026
  13   17    8    9    179.974
  19   21   24   18      0.026
  33   21   24   18    179.974
  34   21   24   18    179.974
  16   23   20    9      0.026
  16   23   20   31    179.974


CHIRAL ATOMS
  16   23   20   31    179.974
  16   23   20   31    179.974
  16   23   20   31    179.974
  16   23   20   31    179.974
  16   23   20   31    179.974
  16   23   20   31    179.974
  16   23   20   31    179.974
  16   23   20   31    179.974
  16   23   20   31    179.974