
 estradiol benzoate

 56 60  0  0  0  0  0  0  0  0999 V2000
    1.4575   -1.9997    0.3348 C   0  0  0  0  0
    2.2262   -0.6658    0.2422 C   0  0  0  0  0
    1.5997    0.1606   -0.9133 C   0  0  0  0  0
    2.5786    1.0703   -1.6469 C   0  0  0  0  0
    3.7450    0.2933   -2.2907 C   0  0  0  0  0
    4.1300   -0.9811   -1.4737 C   0  0  0  0  0
    3.7424   -0.9106    0.0210 C   0  0  0  0  0
    4.4815    0.1836    0.8232 C   0  0  0  0  0
    3.4328    0.9651    1.6104 C   0  0  0  0  0
    2.1876    0.0919    1.5946 C   0  0  0  0  0
    2.2452   -0.7947    2.7108 O   0  0  0  0  0
    5.5938   -1.4400   -1.6436 C   0  0  0  0  0
    6.1936   -1.0087   -2.9752 C   0  0  0  0  0
    6.1356    0.4932   -3.0619 C   0  0  0  0  0
    4.9409    1.1494   -2.6978 C   0  0  0  0  0
    4.8881    2.5475   -2.8020 C   0  0  0  0  0
    6.0076    3.2769   -3.2098 C   0  0  0  0  0
    7.1872    2.6129   -3.5373 C   0  0  0  0  0
    7.2497    1.2242   -3.5000 C   0  0  0  0  0
    8.2529    3.4289   -3.9659 O   0  0  0  0  0
    9.5679    3.1178   -3.6545 C   0  0  0  0  0
    9.9724    2.1408   -3.0415 O   0  0  0  0  0
   10.4737    4.1835   -4.1679 C   0  0  0  0  0
    9.9991    5.3637   -4.7576 C   0  0  0  0  0
   10.8980    6.3412   -5.1931 C   0  0  0  0  0
   12.2709    6.1467   -5.0447 C   0  0  0  0  0
   12.7511    4.9748   -4.4633 C   0  0  0  0  0
   11.8559    3.9966   -4.0247 C   0  0  0  0  0
    1.8734   -2.6637    1.0996 H   0  0  0  0  0
    1.4961   -2.5468   -0.6131 H   0  0  0  0  0
    0.4047   -1.8239    0.5806 H   0  0  0  0  0
    0.7581    0.7550   -0.5381 H   0  0  0  0  0
    1.1678   -0.5170   -1.6622 H   0  0  0  0  0
    2.9441    1.8391   -0.9628 H   0  0  0  0  0
    2.0341    1.6116   -2.4317 H   0  0  0  0  0
    3.3533   -0.0803   -3.2508 H   0  0  0  0  0
    3.5182   -1.7915   -1.9001 H   0  0  0  0  0
    4.0138   -1.8738    0.4779 H   0  0  0  0  0
    5.0734    0.8604    0.2007 H   0  0  0  0  0
    5.1840   -0.2937    1.5172 H   0  0  0  0  0
    3.2365    1.9263    1.1267 H   0  0  0  0  0
    3.7868    1.1772    2.6248 H   0  0  0  0  0
    1.2789    0.6905    1.7121 H   0  0  0  0  0
    3.0903   -1.2741    2.6807 H   0  0  0  0  0
    5.6424   -2.5325   -1.5555 H   0  0  0  0  0
    6.2181   -1.0434   -0.8330 H   0  0  0  0  0
    5.6455   -1.4471   -3.8174 H   0  0  0  0  0
    7.2295   -1.3623   -3.0342 H   0  0  0  0  0
    3.9797    3.0973   -2.5720 H   0  0  0  0  0
    5.9535    4.3595   -3.2730 H   0  0  0  0  0
    8.1549    0.7016   -3.7928 H   0  0  0  0  0
    8.9341    5.5448   -4.8800 H   0  0  0  0  0
   10.5268    7.2581   -5.6450 H   0  0  0  0  0
   12.9680    6.9108   -5.3808 H   0  0  0  0  0
   13.8213    4.8228   -4.3459 H   0  0  0  0  0
   12.2428    3.0874   -3.5667 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  5 36  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 20  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
M  END

>  <Chemical Name>
estradiol benzoate

>  <PubChem CID>
222757

>  <Formula>
C25H28O3

>  <Molecular Weight>
376.496000

>  <IUPAC Name>
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

>  <XlogP>
4.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5

>  <Isomeric SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1

>  <InChI Key>
UYIFTLBWAOGQBI-BZDYCCQFSA-N

