102030
  -OEChem-04162418082D

 50 53  0     1  0  0  0  0  0999 V2000
   10.4586    0.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.4215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9329    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.1155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
  1 49  1  0  0  0  0
  2 15  2  0  0  0  0
 22  3  1  1  0  0  0
  3 50  1  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 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  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 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  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
M  END
> <PUBCHEM_COMPOUND_CID>
102030

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAAgAEBIAAQAAQAAEwAAIAAOIzPCPgAAAAAAAAADAAAQAACAAAIAACAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QQIVKFZWLZJXJT-DNKQKWOHSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
304.20384475

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)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>
7

> <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>
16  1  6
22  3  5
4  23  6
5  24  5
6  25  6
7  17  5
8  19  5

$$$$