14284351
  -OEChem-04232402422D

 82 85  0     1  0  0  0  0  0999 V2000
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    2.5357   -3.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0628   -1.6219    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.1219    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -1.6287    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    0.1828    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4037   -2.6776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1642    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.4963    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7640    3.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0997    1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 22  1  0  0  0  0
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 16 48  1  0  0  0  0
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 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
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 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 62  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
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 28 31  1  0  0  0  0
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 29 32  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
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 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
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 32 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14284351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
703

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAEBIAAAAAQAAFAAAAAAGK6PSPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(4-ethyl-1,5-dimethyl-hexyl)-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
17-(5-ethyl-6-methylheptan-2-yl)-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
17-(5-ethyl-6-methylheptan-2-yl)-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_NAME>
17-(5-ethyl-6-methylheptan-2-yl)-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
17-(5-ethyl-6-methyl-heptan-2-yl)-10,13-dimethyl-3,5-bis(oxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(4-ethyl-1,5-dimethyl-hexyl)-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H50O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-25,30,32H,7-17H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
PMNNRRLMGLZYLF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.8

> <PUBCHEM_EXACT_MASS>
446.37599545

> <PUBCHEM_MOLECULAR_FORMULA>
C29H50O3

> <PUBCHEM_MOLECULAR_WEIGHT>
446.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4(C3(CCC(C4)O)C)O)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4(C3(CCC(C4)O)C)O)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.37599545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <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>
13  1  3
18  25  3
27  29  3
23  3  3
4  17  3
5  12  3
6  15  3
7  11  3
8  21  3
9  14  3

$$$$
