72061
  -OEChem-05142400582D

 53 56  0     1  0  0  0  0  0999 V2000
    9.1493    2.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -2.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.5770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.5770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    0.0701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    1.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    2.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    1.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -1.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -0.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    3.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -1.9683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    1.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    1.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6219    3.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414    3.4233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420    2.6427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.6901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    1.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    2.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.0049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -2.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 50  1  0  0  0  0
  2 22  1  0  0  0  0
  2 53  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  6  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  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 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72061

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgCIAoBQAAIAAAAgIAAACAFAAEgAABIAAAAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,22-23H,4-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RXXBBHGCAXVBES-XMUHMHRVSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
318.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4(C)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.21949481

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
8  1  5
10  20  5
4  15  5
5  24  6
6  25  5
7  26  6

$$$$