5882
  -OEChem-09261414402D

 41 44  0     1  0  0  0  0  0999 V2000
    7.7820    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251   -0.0785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5251    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6591   -0.5785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7931   -0.0785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6591    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0087   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -2.6238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -2.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    0.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -2.7967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -0.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.9421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  6  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  1  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  6  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5882

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAAAAAADwSAmAAyAIAAAACIAqBSAAACAAAgAAAIiAEAAIgIIDKAERCAIAAggAAIiAcIiMCPgAAAAAAQAACAAAQAACAAAAAACAAAAA==

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LGHBWDKMGOIZKH-CBZIJGRNSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
254.167065

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22O

> <PUBCHEM_MOLECULAR_WEIGHT>
254.36668

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.167065

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  16  8
15  17  8
16  18  8
17  19  8
18  19  8
2  20  6
3  12  5
4  21  5
5  22  6

$$$$
