27125
  -OEChem-04192414422D

 46 49  0     1  0  0  0  0  0999 V2000
    9.1857    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857   -1.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    1.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.4472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.3575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924   -1.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 40  1  0  0  0  0
 10  2  1  6  0  0  0
  2 41  1  0  0  0  0
 12  3  1  6  0  0  0
  3 42  1  0  0  0  0
  4 22  1  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  6  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  1  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  6  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27125

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
441

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAlwBEJmAfA4PAPoAABAAAQAADAAAYAACAAAIQADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>R</I>,9<I>S</I>,13<I>S</I>,14<I>S</I>,15<I>R</I>,16<I>R</I>,17<I>R</I>)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AJIPIJNNOJSSQC-NYLIRDPKSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
304.16745924

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1C(C(C2O)O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H]([C@H]([C@@H]2O)O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.16745924

> <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>
9  1  5
16  18  8
16  19  8
18  20  8
19  21  8
10  2  6
20  22  8
21  22  8
12  3  6
5  15  5
6  23  6
7  24  5
8  25  6

$$$$