10472575
  -OEChem-04232419082D

 59 62  0     1  0  0  0  0  0999 V2000
    8.6500    1.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -1.2009    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -1.7009    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.2009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    3.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -1.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -2.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    0.5432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.0726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.6269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   -0.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566    1.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4056    1.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    1.8817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.9191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.0863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    1.9068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    1.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    2.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    3.3817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    3.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260    3.6091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    2.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 45  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  1  0  0  0
  9 33  1  0  0  0  0
 10 14  2  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10472575

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgIEBIAAQAAQAAEgAAIgQOIyPCPgAAAAAAAAACAAAQAACAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(11S,13S,17S)-17-hydroxy-13-methyl-11-pentyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(11S,13S,17S)-17-hydroxy-13-methyl-11-pentyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(11<I>S</I>,13<I>S</I>,17<I>S</I>)-17-hydroxy-13-methyl-11-pentyl-2,6,7,8,11,12,14,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(11S,13S,17S)-17-hydroxy-13-methyl-11-pentyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(11S,13S,17S)-13-methyl-17-oxidanyl-11-pentyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(11S,13S,17S)-11-amyl-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34O2/c1-3-4-5-6-16-14-23(2)20(11-12-21(23)25)19-9-7-15-13-17(24)8-10-18(15)22(16)19/h13,16,19-21,25H,3-12,14H2,1-2H3/t16-,19?,20?,21-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IZUMHFDUSAWWQU-UUSGWYPSSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
342.255880323

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
342.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1CC2(C(CCC2O)C3C1=C4CCC(=O)C=C4CC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@H]1C[C@@]2([C@H](CCC2C3C1=C4CCC(=O)C=C4CC3)O)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.255880323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
7  1  5
3  13  5
4  8  3
5  12  3
9  15  5

$$$$