
 Hombreol

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.7760   -0.1488    1.8934 C   0  0  0  0  0
    4.1936   -0.0962    1.2687 C   0  0  0  0  0
    4.1586    0.8861    0.0577 C   0  0  0  0  0
    3.9544    2.3539    0.4502 C   0  0  0  0  0
    4.9449    2.8336    1.5078 C   0  0  0  0  0
    5.0163    1.8916    2.7094 C   0  0  0  0  0
    5.2466    0.4328    2.2810 C   0  0  0  0  0
    5.3424   -0.4942    3.4873 C   0  0  0  0  0
    5.9295   -1.8269    3.0554 C   0  0  0  0  0
    5.2665   -2.4958    1.8294 C   0  0  0  0  0
    4.6495   -1.5216    0.7687 C   0  0  0  0  0
    3.5977   -2.2106   -0.1314 C   0  0  0  0  0
    3.8996   -3.6896   -0.3290 C   0  0  0  0  0
    3.7721   -4.4692    0.9944 C   0  0  0  0  0
    4.3598   -3.6935    2.2171 C   0  0  0  0  0
    5.1285   -4.7614    3.0381 C   0  0  0  0  0
    4.8032   -6.1227    2.4336 C   0  0  0  0  0
    4.5379   -5.8162    0.9669 C   0  0  0  0  0
    5.7796   -5.7406    0.2721 O   0  0  0  0  0
    2.2762   -4.7677    1.2737 C   0  0  0  0  0
    6.2441    2.9884    0.9305 O   0  0  0  0  0
    2.6621   -0.9980    2.5727 H   0  0  0  0  0
    2.0007   -0.2391    1.1239 H   0  0  0  0  0
    2.5307    0.7563    2.4564 H   0  0  0  0  0
    3.3645    0.6018   -0.6434 H   0  0  0  0  0
    5.0981    0.8072   -0.5057 H   0  0  0  0  0
    4.0547    2.9683   -0.4520 H   0  0  0  0  0
    2.9331    2.4913    0.8211 H   0  0  0  0  0
    4.6482    3.8322    1.8530 H   0  0  0  0  0
    5.8443    2.2027    3.3589 H   0  0  0  0  0
    4.1009    1.9795    3.3035 H   0  0  0  0  0
    6.2274    0.4107    1.7841 H   0  0  0  0  0
    6.0027   -0.0570    4.2491 H   0  0  0  0  0
    4.3717   -0.6405    3.9731 H   0  0  0  0  0
    6.9853   -1.6556    2.8048 H   0  0  0  0  0
    5.9462   -2.4921    3.9245 H   0  0  0  0  0
    6.1108   -2.9669    1.3006 H   0  0  0  0  0
    5.5020   -1.3204    0.1001 H   0  0  0  0  0
    3.5766   -1.7171   -1.1097 H   0  0  0  0  0
    2.5888   -2.1162    0.2770 H   0  0  0  0  0
    4.9046   -3.7728   -0.7572 H   0  0  0  0  0
    3.2174   -4.1088   -1.0797 H   0  0  0  0  0
    3.5451   -3.3013    2.8400 H   0  0  0  0  0
    6.2132   -4.6048    2.9822 H   0  0  0  0  0
    4.8535   -4.7288    4.0976 H   0  0  0  0  0
    5.6338   -6.8228    2.5746 H   0  0  0  0  0
    3.9140   -6.5423    2.9140 H   0  0  0  0  0
    3.9585   -6.6150    0.4929 H   0  0  0  0  0
    6.3392   -5.0728    0.7003 H   0  0  0  0  0
    1.8379   -5.3608    0.4628 H   0  0  0  0  0
    1.6894   -3.8475    1.3676 H   0  0  0  0  0
    2.1345   -5.3296    2.2035 H   0  0  0  0  0
    6.5188    2.1389    0.5473 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2 11  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
M  END

>  <Chemical Name>
Hombreol

>  <PubChem CID>
15818

>  <Formula>
C19H32O2

>  <Molecular Weight>
292.463000

>  <IUPAC Name>
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

>  <XlogP>
4.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O

>  <Isomeric SMILES>
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O

>  <InChI Std. ID>
InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1

>  <InChI Key>
CBMYJHIOYJEBSB-KHOSGYARSA-N

