235905
  -OEChem-12090803262D

 54 57  0     1  0  0  0  0  0999 V2000
    7.1640    1.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    0.6909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251   -0.3091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6591   -0.8091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7931   -0.3091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4714    0.9956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6591    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550    0.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -0.8159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6752   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814    1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -2.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1942    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0043    1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -1.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -1.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    0.0909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    1.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    1.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0087   -0.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203   -1.1807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    0.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158    0.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158   -0.2238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985   -0.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -1.7351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -2.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451    1.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    1.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    2.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -2.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -2.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8361    2.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6290    2.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    0.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5796    2.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.8812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -0.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -3.0273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -2.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2580    0.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9405    2.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5702    1.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 46  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  1  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  6  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  1  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  2  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
235905

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAACAAAD0SAgAACAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgAAAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1

> <PUBCHEM_CACTVS_XLOGP>
5

> <PUBCHEM_EXACT_MASS>
300.245316

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O

> <PUBCHEM_MOLECULAR_WEIGHT>
300.47818

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2(CC=C)O)CCC4=CCCCC34

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC=C)O)CCC4=CCCC[C@H]34

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.245316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_BONDANNOTATIONS>
6  1  5
11  34  5
2  13  5
3  23  6
4  24  5
5  25  6

$$$$