
 GESTODENE

 49 52  0  0  0  0  0  0  0  0999 V2000
    3.6409    1.5175    2.1968 C   0  0  0  0  0
    2.8866    0.6929    1.1587 C   0  0  0  0  0
    2.7076    1.1798   -0.3696 C   0  0  0  0  0
    1.8631    0.0324   -0.9802 C   0  0  0  0  0
    2.7255   -1.2898   -0.9740 C   0  0  0  0  0
    4.3195   -1.1717   -1.0517 C   0  0  0  0  0
    4.9205    0.2753   -0.8728 C   0  0  0  0  0
    3.8696    1.1995   -1.4342 C   0  0  0  0  0
    3.7426    2.5384   -2.1140 C   0  0  0  0  0
    2.6264    3.1933   -1.7158 C   0  0  0  0  0
    2.2468    2.6753   -0.3966 C   0  0  0  0  0
    1.0684    2.8095    0.4270 C   0  0  0  0  0
    0.0972    2.9202    1.1059 C   0  0  0  0  0
    3.2204    3.4363    0.3812 O   0  0  0  0  0
    6.3485    0.2740   -1.3912 C   0  0  0  0  0
    7.1775   -0.6036   -0.4301 C   0  0  0  0  0
    6.5698   -1.9539   -0.0743 C   0  0  0  0  0
    7.3715   -2.9478    0.3529 C   0  0  0  0  0
    6.8239   -4.2486    0.8192 C   0  0  0  0  0
    7.5736   -5.0571    1.3609 O   0  0  0  0  0
    5.3413   -4.5093    0.6795 C   0  0  0  0  0
    4.7111   -3.6040   -0.3710 C   0  0  0  0  0
    5.0540   -2.1324   -0.0843 C   0  0  0  0  0
    4.6148    1.8558    1.8440 H   0  0  0  0  0
    3.8101    0.9009    3.0875 H   0  0  0  0  0
    3.0536    2.3765    2.5379 H   0  0  0  0  0
    1.8839    0.5353    1.5728 H   0  0  0  0  0
    3.3284   -0.3014    1.2094 H   0  0  0  0  0
    0.9312   -0.1337   -0.4260 H   0  0  0  0  0
    1.5494    0.2632   -2.0080 H   0  0  0  0  0
    2.3883   -1.9143   -1.8084 H   0  0  0  0  0
    2.4485   -1.8495   -0.0710 H   0  0  0  0  0
    4.5663   -1.4902   -2.0771 H   0  0  0  0  0
    5.0424    0.5030    0.1852 H   0  0  0  0  0
    3.5883    0.6437   -2.3487 H   0  0  0  0  0
    4.3422    2.8244   -2.9702 H   0  0  0  0  0
    2.2886    4.1322   -2.1313 H   0  0  0  0  0
   -0.7692    3.0158    1.7192 H   0  0  0  0  0
    2.8673    4.3370    0.4634 H   0  0  0  0  0
    6.4059   -0.1106   -2.4142 H   0  0  0  0  0
    6.7555    1.2914   -1.3945 H   0  0  0  0  0
    8.1847   -0.7324   -0.8546 H   0  0  0  0  0
    7.3049   -0.0469    0.5076 H   0  0  0  0  0
    8.4473   -2.8387    0.4453 H   0  0  0  0  0
    5.1975   -5.5543    0.3889 H   0  0  0  0  0
    4.8688   -4.3500    1.6543 H   0  0  0  0  0
    5.0787   -3.8841   -1.3677 H   0  0  0  0  0
    3.6286   -3.7726   -0.3743 H   0  0  0  0  0
    4.7147   -1.9005    0.9330 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  4  1  0  0  0
  3  8  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6 23  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 12 13  3  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 23  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
M  END

>  <Chemical Name>
GESTODENE

>  <PubChem CID>
3033968

>  <Formula>
C21H26O2

>  <Molecular Weight>
310.437000

>  <IUPAC Name>
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC12CCC3C(C1C=CC2(C#C)O)CCC4=CC(=O)CCC34

>  <Isomeric SMILES>
CC[C@]12CC[C@H]3[C@H]([C@@H]1C=C[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34

>  <InChI Std. ID>
InChI=1S/C21H26O2/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/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

>  <InChI Key>
SIGSPDASOTUPFS-XUDSTZEESA-N

