160615
  -OEChem-05102422462D

 50 53  0     1  0  0  0  0  0999 V2000
    8.6500    2.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -2.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    1.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.0136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.5136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510    0.0067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    1.8183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    2.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    1.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    2.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -1.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -0.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.0317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    3.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    1.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    1.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    1.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566    2.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -2.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 49  1  0  0  0  0
  2 21  1  0  0  0  0
  2 50  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  6  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
551

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAoBQAAIAAAAgIAAACAFAAEgAEBIAAAAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,17S)-4,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,17S)-4,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-4,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,17S)-4,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,17-bis(oxidanyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,17S)-4,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,16,21-22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BQOIJSIMMIDHMO-FBPKJDBXSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
304.20384475

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2O)CCC4=C(C(=O)CCC34C)O

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.20384475

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
4  23  6
5  17  5
6  24  5
7  25  6
8  19  5

$$$$