11876959
  -OEChem-05301417132D

 44 47  0     1  0  0  0  0  0999 V2000
    9.1857    2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -2.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.3431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    1.6478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.8431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    1.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -1.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687    0.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    1.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    0.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 39  1  0  0  0  0
 12  2  1  6  0  0  0
  2 40  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  1  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  6  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  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
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  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
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11876959

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgJNjKCFRKAcQAkwBEJmYeK6PCPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(oxidanyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PYFIDTBVOMQKDC-XCYHEEQWSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
302.151809

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
302.36488

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CC(=O)C4=C3C=CC(=C4)O

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

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.151809

> <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>
193

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
16  18  8
16  19  8
18  20  8
19  21  8
12  2  6
20  22  8
21  22  8
5  14  5
6  23  6
7  24  5
9  26  6

$$$$
