440623
  -OEChem-09261414362D

 43 46  0     1  0  0  0  0  0999 V2000
    8.6524    2.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    0.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3955    0.2085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3955    1.2085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5294   -0.2915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6634    0.2085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5294    1.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9253    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3955    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266    0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854   -0.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688   -0.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995    0.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    2.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    2.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0907   -0.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8791   -0.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514    1.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    1.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635   -1.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546   -1.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3862    0.2938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3862    1.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155    2.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3955    2.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7755    2.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502   -2.3367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -2.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385    0.8857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -2.5096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    0.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  1  0  0  0  0
  2 42  1  0  0  0  0
  3 21  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  6  0  0  0
  5  8  1  0  0  0  0
  5 12  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  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  6  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  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
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440623

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADwSAmAAyBoAAAgCIAqBSAAACAAAgIAAAiAEGiIgJJjKCERKAcAEkwBEJmAeIyPCPoAABAAAQQADAAAYAACCAAAAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SWINWPBPEKHUOD-JPVZDGGYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
286.156895

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
286.36548

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.156895

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
356

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  22  6
5  14  5
6  23  5
7  24  6

$$$$
