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Pravastatin free base
Pravastatin free base ID: B184378
CAS:81093-37-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C12=C[C@H](C[C@@H]([C@@H]1[C@@H](CCC(C[C@H](CC(=O)O)O)O)[C@H](C=C2)C)OC(=O)[C@H](CC)C)O	
FORMULA: C23H36O7
MASS: 424.5277
EXACT MASS: 424.2461035
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    1.4331     0.8275     0.0000 
   C   4    2.8601     2.1884     1.4271     0.0000 
   C   5    0.8233     1.4259     2.1837     3.5975     0.0000 
   C   6    0.8155     1.4208     1.6500     2.9691     1.4208     0.0000 
   O   7    2.1899     1.4372     0.8250     0.8264     2.8631     2.4750 
   C   8    1.4301     0.8233     1.4250     2.4807     1.6500     2.1739 
   C   9    1.4292     1.6487     2.4762     3.7869     0.8248     2.1746 
   C  10    1.6430     1.4250     0.8275     1.6500     2.4662     1.4208 
   C  11    5.1557     4.3683     4.2829     3.7936     5.4119     5.7697 
   C  12    4.5951     3.7818     3.5902     2.9853     4.9500     5.1454 
   C  13    2.1835     1.4280     1.6424     2.1892     2.4750     2.8487 
   C  14    1.4208     1.6466     1.4352     2.4750     2.1728     0.8192 
   C  15    1.6481     1.4250     2.1793     3.3061     1.4264     2.4636 
   O  16    3.6028     2.8685     2.1826     0.8251     4.2943     3.7769 
   O  17    4.1333     3.3083     2.9741     2.1946     4.6007     4.5931 
   C  18    5.0191     4.2865     4.3591     4.1360     5.1516     5.7073 
   C  19    4.2886     3.5967     3.7760     3.7936     4.3657     5.0106 
   C  20    2.9734     2.4786     1.6512     0.8254     3.7782     2.8514 
   C  21    2.8622     2.1856     2.4729     2.8708     2.9771     3.5909 
   O  22    4.9500     4.1250     3.7721     2.8622     5.4091     5.4014 
   O  23    2.1728     2.4699     2.1865     2.9711     2.8458     1.4250 
   C  24    3.5995     2.8601     2.9706     2.9870     3.7826     4.2808 
   O  25    5.7165     5.0175     5.1450     4.9593     5.7751     6.4345 
   O  26    3.7826     2.9761     2.8529     2.4879     4.1250     4.3591 
   C  27    2.4714     2.1761     2.8500     3.7845     2.1797     3.2869 
   C  28    3.7760     3.3014     2.4741     1.4293     4.5876     3.5859 
   C  29    2.4678     2.1803     1.4293     1.4275     3.2911     2.1735 
   C  30    4.1324     3.7936     2.9876     2.1900     4.9557     3.7854 
   H  31    1.6500     0.8250     0.8155     1.6538     2.1821     2.1729 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.6544     0.0000 
   C   9    2.9820     1.4316     0.0000 
   C  10    1.4331     2.1769     2.9682     0.0000 
   C  11    3.5959     3.7826     4.9542     5.0209     0.0000 
   C  12    2.8550     3.3000     4.5960     4.2880     0.8269     0.0000 
   C  13    1.4292     0.8250     2.1861     2.4699     2.9771     2.4750 
   C  14    2.1886     2.4699     2.8500     0.8250     5.7181     5.0193 
   C  15    2.4798     0.8254     0.8250     2.8500     4.1292     3.7828 
   O  16    1.4313     2.9884     4.3799     2.4751     3.3257     2.4988 
   O  17    2.1835     2.9822     4.3760     3.6021     1.6533     0.8264 
   C  18    3.7791     3.5957     4.5951     5.1509     0.8254     1.4292 
   C  19    3.3014     2.8585     3.7826     4.5928     1.4316     1.6523 
   C  20    1.4334     2.9779     4.1273     1.4306     4.6078     3.7931 
   C  21    2.1877     1.4321     2.4792     3.3004     2.4750     2.1821 
   O  22    2.9671     3.7803     5.1551     4.3642     1.4375     0.8305 
   O  23    2.8610     3.2932     3.5858     1.4280     6.4449     5.7160 
   C  24    2.4766     2.1848     3.3042     3.7809     1.6500     1.4280 
   O  25    4.5909     4.2865     5.1545     5.9467     1.4250     2.1803 
   O  26    2.1821     2.4750     3.7828     3.5975     1.4301     0.8250 
   C  27    2.9745     1.4250     1.4280     3.5858     3.7820     3.5951 
   C  28    2.1854     3.7830     4.9501     2.1817     4.9713     4.1444 
   C  29    1.6529     2.8542     3.7753     0.8248     5.1599     4.3717 
   C  30    2.8708     4.3776     5.4202     2.4895     5.7976     4.9707 
   H  31    0.8275     0.8269     2.1861     1.6430     3.6012     2.9771 

              C  13      C  14      C  15      O  16      O  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.9703     0.0000 
   C  15    1.4316     2.9658     0.0000 
   O  16    2.4915     3.3001     3.7963     0.0000 
   O  17    2.1899     4.3720     3.6060     1.6724     0.0000 
   C  18    2.8585     5.7733     3.7826     3.8054     2.1869     0.0000 
   C  19    2.1852     5.1509     2.9771     3.6231     2.1916     0.8250 
   C  20    2.8625     2.1823     3.7831     1.4254     2.9880     4.9614 
   C  21    0.8305     3.7809     1.6542     2.9990     2.1919     2.1795 
   O  22    2.9741     5.1510     4.3682     2.1966     0.8167     2.1900 
   O  23    3.7747     0.8233     3.7699     3.7756     5.0233     6.5455 
   C  24    1.4321     4.3658     2.4792     2.8833     1.6579     1.4264 
   O  25    3.5967     6.5455     4.3683     4.6159     2.9756     0.8233 
   O  26    1.6500     4.2880     2.9762     2.2096     0.8346     1.6481 
   C  27    1.6487     3.7699     0.8233     4.1402     3.6026     3.3000 
   C  28    3.6015     2.8535     4.5950     1.6457     3.3181     5.4273 
   C  29    2.9722     1.4264     3.5905     2.1794     3.6051     5.4137 
   C  30    4.3000     2.9855     5.1630     2.4720     4.1444     6.2486 
   H  31    0.8269     2.1774     1.6523     2.1938     2.4833     3.5992 

              C  19      C  20      C  21      O  22      O  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.6057     0.0000 
   C  21    1.4264     3.6074     0.0000 
   O  22    2.4828     3.6034     2.8601     0.0000 
   O  23    5.9467     2.4708     4.5922     5.7728     0.0000 
   C  24    0.8248     3.7923     0.8250     2.1856     5.1510     0.0000 
   O  25    1.4280     5.7847     2.8544     2.8625     7.3288     2.1797 
   O  26    1.4292     3.3133     1.4280     1.4321     5.0185     0.8233 
   C  27    2.4750     4.3662     1.4275     4.2875     4.5809     2.1834 
   C  28    5.1691     0.8228     4.3000     3.7955     2.9660     4.3808 
   C  29    4.9542     0.8250     3.7845     4.2896     1.6458     4.1294 
   C  30    5.9700     1.4375     5.0381     4.6078     2.8648     5.1721 
   H  31    2.9795     2.1843     1.6574     3.3000     2.9673     2.1884 

              O  25      O  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   O  25    0.0000 
   O  26    2.4714     0.0000 
   C  27    3.7826     2.8554     0.0000 
   C  28    6.2442     3.7990     5.1530     0.0000 
   C  29    6.2309     3.7869     4.2792     1.4271     0.0000 
   C  30    7.0668     4.6150     5.7841     0.8264     1.6646     0.0000 
   H  31    4.3681     2.1862     2.1819     2.9756     2.1777     3.6065 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
   C   1   -0.0252520501
   C   2    0.0371921022
   C   3    0.1715774901
   C   4    0.3163102930
   C   5   -0.0092981574
   C   6    0.0017456785
   O   7   -0.4521715954
   C   8    0.0075426475
   C   9   -0.0268005505
   C  10    0.0810383978
   C  11    0.1468662586
   C  12    0.3674459772
   C  13    0.0030559231
   C  14    0.1772966679
   C  15    0.0221404274
   O  16   -0.2501217296
   O  17   -0.2455602706
   C  18    0.1657970090
   C  19    0.0663132980
   C  20    0.0990719970
   C  21    0.0329817440
   O  22   -0.2455602706
   O  23   -0.2181895949
   C  24    0.1545606574
   O  25   -0.2224574095
   O  26   -0.2230618235
   C  27    0.0046762259
   C  28    0.0110873395
   C  29    0.0116440418
   C  30    0.0005704392
   H  31    0.0395588371


BOND ANGLES
   2    1    5   C3   C2   C2    119.777
   2    1    6   C3   C2   C2    120.003
   5    1    6   C2   C2   C2    120.220
   1    2    3   C2   C3   C3    120.274
   1    2    8   C2   C3   C3    120.360
   1    2   31   C2   C3   HC    179.417
   3    2    8   C3   C3   C3    119.365
   3    2   31   C3   C3   HC     59.142
   8    2   31   C3   C3   HC     60.223
   2    3    7   C3   C3   O3    120.858
   2    3   10   C3   C3   C3    118.868
   7    3   10   O3   C3   C3    120.274
   7    4   16   O3   C2   O2    120.150
   7    4   20   O3   C2   C3    120.397
  16    4   20   O2   C2   C3    119.453
   1    5    9   C2   C2   C2    120.261
   1    6   14   C2   C2   C3    120.722
   3    7    4   C3   O3   C2    119.574
   2    8   13   C3   C3   C3    120.069
   2    8   15   C3   C3   C3    119.611
  13    8   15   C3   C3   C3    120.321
   5    9   15   C2   C2   C3    119.670
   3   10   14   C3   C3   C3    120.566
  12   11   18  Cac   C3   C3    119.756
  11   12   17   C3  Cac O.co2    179.359
  11   12   22   C3  Cac O.co2    120.296
  17   12   22 O.co2  Cac O.co2     59.064
   8   13   21   C3   C3   C3    119.782
   6   14   10   C2   C3   C3    119.566
  10   14   23   C3   C3   O3    120.069
   6   14   23   C2   C3   O3    120.365
   9   15   27   C2   C3   C3    120.069
   8   15    9   C3   C3   C2    120.321
   8   15   27   C3   C3   C3    119.611
  11   18   19   C3   C3   C3    120.321
  11   18   25   C3   C3   O3    119.611
  19   18   25   C3   C3   O3    120.069
  18   19   24   C3   C3   C3    119.670
   4   20   28   C2   C3   C3    120.257
   4   20   29   C2   C3   C3    119.744
  28   20   29   C3   C3   C3    119.998
  13   21   24   C3   C3   C3    119.782
  19   24   21   C3   C3   C3    119.670
  19   24   26   C3   C3   O3    120.261
  21   24   26   C3   C3   O3    120.069
  20   28   30   C3   C3   C3    121.296


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


CHIRAL ATOMS
  13    8   15   27      0.026
  13    8   15   27      0.026
  13    8   15   27      0.026
  13    8   15   27      0.026
  13    8   15   27      0.026
  13    8   15   27      0.026
  13    8   15   27      0.026
  13    8   15   27      0.026