13370049
  -OEChem-04292400412D

 51 53  0     1  0  0  0  0  0999 V2000
    2.3038   -2.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137   -3.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318    3.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -1.0553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6876   -0.0553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7937   -1.5900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7937    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536    0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196   -1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876    0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -2.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3296    0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3377    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2056    1.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0697    1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2095    2.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -1.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    0.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.9584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551   -2.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -2.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -0.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -1.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785    0.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -0.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317   -1.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302   -0.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.9447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876    1.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    0.9447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -2.7663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -2.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -2.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    1.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630    0.1354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7438    2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936    3.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    0.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6054    1.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3818    2.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8295    2.9874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5895    2.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 43  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  1  0  0  0
  6  9  1  0  0  0  0
  6 15  1  6  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  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
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13370049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBAAAAGgAACAAADwSAmAAyDoAAAgCIAiDSCAACAAAgIAAAiAEGCIgIJjKCERKAcAAkwBEImAeIyPCP4AADAAAYAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4aS,10aR)-6-hydroxy-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>a</I><I>S</I>,10<I>a</I><I>R</I>)-6-hydroxy-1,4<I>a</I>-dimethyl-7-propan-2-yl-2,3,4,9,10,10<I>a</I>-hexahydrophenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4aS,10aR)-1,4a-dimethyl-6-oxidanyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4aS,10aR)-6-hydroxy-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,19-,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AYDJDNNMKHXZOQ-RLLQIKCJSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
316.20384475

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
316.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.20384475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  17  8
14  18  8
17  20  8
18  19  8
19  20  8
4  24  6
5  13  5
6  15  6

$$$$
