
 Gestrinone

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.8630    0.3236    1.9455 C   0  0  0  0  0
    3.0696    1.1523    1.5053 C   0  0  0  0  0
    3.2007    1.5067   -0.0212 C   0  0  0  0  0
    2.9867    0.2409   -0.8281 C   0  0  0  0  0
    3.8727   -0.3027   -1.6718 C   0  0  0  0  0
    5.1622    0.2887   -1.9833 C   0  0  0  0  0
    6.1420   -0.3799   -2.6427 C   0  0  0  0  0
    6.0545   -1.8285   -3.0906 C   0  0  0  0  0
    7.3559   -2.5902   -2.8837 C   0  0  0  0  0
    8.5077   -1.8457   -3.4976 C   0  0  0  0  0
    9.5021   -2.4173   -3.9388 O   0  0  0  0  0
    8.4703   -0.3675   -3.4717 C   0  0  0  0  0
    7.3853    0.2959   -3.0397 C   0  0  0  0  0
    7.4097    1.7982   -2.9434 C   0  0  0  0  0
    6.7480    2.2465   -1.6487 C   0  0  0  0  0
    5.2830    1.7675   -1.6099 C   0  0  0  0  0
    4.6353    2.1090   -0.2396 C   0  0  0  0  0
    4.4730    3.6366   -0.0474 C   0  0  0  0  0
    2.9805    3.9288    0.0881 C   0  0  0  0  0
    2.2578    2.6940   -0.4636 C   0  0  0  0  0
    2.1120    2.7801   -1.8976 C   0  0  0  0  0
    1.9918    2.8510   -3.0796 C   0  0  0  0  0
    0.9502    2.6093    0.0854 O   0  0  0  0  0
    1.8548    0.2431    3.0382 H   0  0  0  0  0
    1.9144   -0.6968    1.5533 H   0  0  0  0  0
    0.9102    0.7602    1.6437 H   0  0  0  0  0
    3.9575    0.5821    1.8134 H   0  0  0  0  0
    3.0890    2.0692    2.1058 H   0  0  0  0  0
    2.0163   -0.2445   -0.7290 H   0  0  0  0  0
    3.5785   -1.2159   -2.1811 H   0  0  0  0  0
    5.2702   -2.3836   -2.5675 H   0  0  0  0  0
    5.7934   -1.8394   -4.1581 H   0  0  0  0  0
    7.5653   -2.7340   -1.8162 H   0  0  0  0  0
    7.2793   -3.5748   -3.3586 H   0  0  0  0  0
    9.3803    0.1316   -3.7843 H   0  0  0  0  0
    6.8832    2.2289   -3.8047 H   0  0  0  0  0
    8.4369    2.1818   -2.9714 H   0  0  0  0  0
    6.8023    3.3384   -1.5840 H   0  0  0  0  0
    7.3037    1.8497   -0.7886 H   0  0  0  0  0
    4.7531    2.3235   -2.3950 H   0  0  0  0  0
    5.3175    1.7347    0.5367 H   0  0  0  0  0
    4.8785    4.2067   -0.8896 H   0  0  0  0  0
    5.0051    3.9712    0.8502 H   0  0  0  0  0
    2.7056    4.8522   -0.4358 H   0  0  0  0  0
    2.7334    4.1003    1.1428 H   0  0  0  0  0
    1.8753    2.9055   -4.1370 H   0  0  0  0  0
    0.9829    2.8986    1.0105 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  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3 17  1  0  0  0
  3 20  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6 16  1  0  0  0
  6  7  2  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  3  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
M  END

>  <Chemical Name>
Gestrinone

>  <PubChem CID>
27812

>  <Formula>
C21H24O2

>  <Molecular Weight>
308.421000

>  <IUPAC Name>
(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(C#C)O

>  <Isomeric SMILES>
CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O

>  <InChI Std. ID>
InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1

>  <InChI Key>
BJJXHLWLUDYTGC-ANULTFPQSA-N

