
 ethylestrenol

 53 56  0  0  0  0  0  0  0  0999 V2000
    3.2972    1.3838   -0.1189 C   0  0  0  0  0
    3.3148    2.9021   -0.0089 C   0  0  0  0  0
    2.5476    3.5784    1.1618 C   0  0  0  0  0
    2.9617    2.9917    2.5159 C   0  0  0  0  0
    1.9693    1.8687    2.7653 C   0  0  0  0  0
    0.6265    2.4552    2.3222 C   0  0  0  0  0
    0.9594    3.5033    1.1947 C   0  0  0  0  0
    0.3354    3.2125   -0.1868 C   0  0  0  0  0
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   -2.5705   -2.4947   -0.6192 C   0  0  0  0  0
   -3.2468   -1.2793   -1.2446 C   0  0  0  0  0
   -2.3985   -0.0299   -1.0450 C   0  0  0  0  0
   -2.1226    0.2755    0.4477 C   0  0  0  0  0
    0.3528    4.8589    1.6703 C   0  0  0  0  0
    2.9832    4.9454    1.1350 O   0  0  0  0  0
    2.2876    0.9693   -0.1066 H   0  0  0  0  0
    3.7650    1.0745   -1.0587 H   0  0  0  0  0
    3.8756    0.9222    0.6889 H   0  0  0  0  0
    2.9798    3.3364   -0.9599 H   0  0  0  0  0
    4.3689    3.2049    0.0556 H   0  0  0  0  0
    2.8808    3.7510    3.3055 H   0  0  0  0  0
    3.9982    2.6380    2.5316 H   0  0  0  0  0
    2.2269    0.9724    2.1998 H   0  0  0  0  0
    1.9611    1.5918    3.8263 H   0  0  0  0  0
    0.3046    3.0248    3.2095 H   0  0  0  0  0
    0.2453    4.1394   -0.7680 H   0  0  0  0  0
    0.9689    2.5641   -0.7931 H   0  0  0  0  0
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   -1.4334    1.9563    2.5060 H   0  0  0  0  0
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    0.5192    5.6564    0.9369 H   0  0  0  0  0
    0.7941    5.1867    2.6187 H   0  0  0  0  0
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    2.7321    5.3182    0.2719 H   0  0  0  0  0
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  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
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  4 27  1  0  0  0
  4 28  1  0  0  0
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  5 29  1  0  0  0
  5 30  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
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  7 20  1  0  0  0
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M  END

>  <Chemical Name>
ethylestrenol

>  <PubChem CID>
13765

>  <Formula>
C20H32O

>  <Molecular Weight>
288.475000

>  <IUPAC Name>
(8R,9S,10R,13S,14S,17S)-17-ethyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CCC1(CCC2C1(CCC3C2CCC4=CCCCC34)C)O

>  <Isomeric SMILES>
CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCCC[C@H]34)C)O

>  <InChI Std. ID>
InChI=1S/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1

>  <InChI Key>
AOXRBFRFYPMWLR-XGXHKTLJSA-N

