
 Estradiol acetate

 49 52  0  0  0  0  0  0  0  0999 V2000
    1.3666    0.2426    0.6165 C   0  0  0  0  0
    2.8163   -0.0632    0.8527 C   0  0  0  0  0
    3.2200   -1.0128    1.5089 O   0  0  0  0  0
    3.5837    0.9245    0.2383 O   0  0  0  0  0
    4.9869    0.8658    0.3158 C   0  0  0  0  0
    5.6468    2.0779    0.5036 C   0  0  0  0  0
    7.0461    2.1075    0.5487 C   0  0  0  0  0
    7.7914    0.9203    0.3939 C   0  0  0  0  0
    7.1012   -0.2785    0.1561 C   0  0  0  0  0
    5.7045   -0.3086    0.1179 C   0  0  0  0  0
    9.3120    1.0235    0.3898 C   0  0  0  0  0
   10.0613   -0.3206    0.4832 C   0  0  0  0  0
   11.5233   -0.1333    0.8789 C   0  0  0  0  0
   11.6655    0.4283    2.3112 C   0  0  0  0  0
   10.5706    1.4972    2.6324 C   0  0  0  0  0
    9.8755    2.0873    1.3846 C   0  0  0  0  0
    8.8790    3.2024    1.7711 C   0  0  0  0  0
    7.7837    3.4066    0.7345 C   0  0  0  0  0
    9.6371    0.8286    3.6526 C   0  0  0  0  0
   10.5719   -0.0639    4.4458 C   0  0  0  0  0
   11.4300   -0.6992    3.3625 C   0  0  0  0  0
   12.6309   -1.2194    3.9053 O   0  0  0  0  0
   13.0656    1.0563    2.4456 C   0  0  0  0  0
    1.1834    0.3823   -0.4520 H   0  0  0  0  0
    1.0838    1.1376    1.1758 H   0  0  0  0  0
    0.7584   -0.5991    0.9598 H   0  0  0  0  0
    5.0720    2.9927    0.6166 H   0  0  0  0  0
    7.6323   -1.2108   -0.0158 H   0  0  0  0  0
    5.1985   -1.2505   -0.0727 H   0  0  0  0  0
    9.5417    1.4134   -0.6155 H   0  0  0  0  0
   10.0161   -0.8283   -0.4889 H   0  0  0  0  0
    9.5752   -0.9920    1.1992 H   0  0  0  0  0
   11.9980    0.5396    0.1526 H   0  0  0  0  0
   12.0526   -1.0911    0.7986 H   0  0  0  0  0
   11.0493    2.3362    3.1599 H   0  0  0  0  0
   10.6781    2.5957    0.8261 H   0  0  0  0  0
    9.4269    4.1414    1.9179 H   0  0  0  0  0
    8.4006    2.9796    2.7317 H   0  0  0  0  0
    8.2034    3.7301   -0.2252 H   0  0  0  0  0
    7.1037    4.1940    1.0793 H   0  0  0  0  0
    9.1439    1.5555    4.3046 H   0  0  0  0  0
    8.8608    0.2303    3.1647 H   0  0  0  0  0
   11.1859    0.5195    5.1426 H   0  0  0  0  0
   10.0335   -0.8131    5.0344 H   0  0  0  0  0
   10.8830   -1.5404    2.9216 H   0  0  0  0  0
   12.3859   -1.8539    4.6005 H   0  0  0  0  0
   13.2475    1.4113    3.4662 H   0  0  0  0  0
   13.1765    1.9145    1.7731 H   0  0  0  0  0
   13.8518    0.3359    2.1940 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7 18  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 29  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 21  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
M  END

>  <Chemical Name>
Estradiol acetate

>  <PubChem CID>
9818306

>  <Formula>
C20H26O3

>  <Molecular Weight>
314.425000

>  <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] acetate

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4O)C

>  <Isomeric SMILES>
CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C

>  <InChI Std. ID>
InChI=1S/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1

>  <InChI Key>
FHXBMXJMKMWVRG-SLHNCBLASA-N

