101691231
  -OEChem-04282423292D

 50 52  0     1  0  0  0  0  0999 V2000
    2.0000   -1.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -0.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.3193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6641   -0.3193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7702   -1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -2.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121    1.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860    2.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0462    1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706   -2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    0.6851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    0.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -2.2943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -2.2943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550    0.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -1.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -1.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841    0.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    0.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -3.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207   -3.0295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -3.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963   -3.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -2.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736    1.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097    2.3699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7203    2.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592   -0.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060    2.7234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884    3.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660    2.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342    0.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820    0.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583    1.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 17  1  0  0  0  0
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  1  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101691231

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBAAAAGgAACAAADwSAmAAyBoAAAgCIAqBSAAACAAAgIAAIiAEECIgIJjKCERKAcAAkwBEImAeIyPCPwAADAAAYAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aS,10aR)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4aS,10aR)-8-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>a</I><I>S</I>,10<I>a</I><I>R</I>)-8-hydroxy-1,1,4<I>a</I>-trimethyl-7-propan-2-yl-4,9,10,10<I>a</I>-tetrahydro-3<I>H</I>-phenanthren-2-one

> <PUBCHEM_IUPAC_NAME>
(4aS,10aR)-8-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aS,10aR)-1,1,4a-trimethyl-8-oxidanyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS,10aR)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O2/c1-12(2)13-6-8-15-14(18(13)22)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h6,8,12,16,22H,7,9-11H2,1-5H3/t16-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WENIWZBFJBCNNG-OXJNMPFZSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
300.208930132

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C2=C(C=C1)C3(CCC(=O)C(C3CC2)(C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C2=C(C=C1)[C@]3(CCC(=O)C([C@@H]3CC2)(C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.208930132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  17  8
16  19  8
17  18  8
18  19  8
3  23  6
4  12  5
8  13  8
8  16  8

$$$$
