128740
  -OEChem-03292509112D

 50 52  0     1  0  0  0  0  0999 V2000
    6.3981   -1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860    2.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8000   -0.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9061   -1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -2.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    1.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214    2.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8147    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066   -2.2276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    0.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -2.3526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -2.3526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    0.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    0.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -2.4803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -3.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -3.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -3.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322   -3.3058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -2.4563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    1.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754   -0.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456    2.3116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595    2.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134    3.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832    2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    0.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    0.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3528    1.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884    2.7841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 20  1  0  0  0  0
  2 50  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  6  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  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
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128740

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBAAAAGgAACAAAD0SAmAAyAIAAAgCIAqBSAAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIzPDPwAACAAAQAACAAAQAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O2/c1-18(2)9-6-10-20(5)15-8-7-13(19(3,4)22)11-14(15)16(21)12-17(18)20/h7-8,11,17,22H,6,9-10,12H2,1-5H3/t17-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OVZJPSRACVBRNG-FXAWDEMLSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
300.208930132

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_SMILES>
C[C@]12CCCC([C@@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)C

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC2(C1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCCC([C@@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)C

> <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>
10  14  8
10  16  8
14  17  8
16  19  8
17  18  8
18  19  8
3  23  6
4  11  5

$$$$
