15168041
  -OEChem-04282423132D

 78 81  0     1  0  0  0  0  0999 V2000
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   10.1248    0.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -3.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -4.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8172    2.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -0.2250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9174   -1.2250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8637    0.0797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1854   -1.2250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2754   -1.7318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0514    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8637   -1.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -2.7734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1743    1.0303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9174    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -3.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -1.6957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3923   -2.7807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4850    1.9808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2238    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7742    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7527    3.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0633    4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205    2.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9081   -0.3103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2989    4.4711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4996    3.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  6  0  0  0
  1 58  1  0  0  0  0
 18  2  1  1  0  0  0
  2 64  1  0  0  0  0
 25  3  1  1  0  0  0
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 26  4  1  1  0  0  0
  4 68  1  0  0  0  0
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 27  6  1  6  0  0  0
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  7  9  1  0  0  0  0
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 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
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 29 66  1  0  0  0  0
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 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
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 32 71  1  0  0  0  0
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 34 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15168041

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
895

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgBFBIAAQAAUAAEwAAJEQPK7PTPgAAAAAAAAADAAAYAADCAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R,2R)-1,2-dihydroxy-1,5-dimethyl-4-methylene-hexyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-methyleneheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,5<I>R</I>,9<I>R</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>S</I>)-17-[(2<I>R</I>,3<I>R</I>)-2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_NAME>
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R,3R)-6-methyl-5-methylidene-2,3-bis(oxidanyl)heptan-2-yl]-2,3,14-tris(oxidanyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R,2R)-1,2-dihydroxy-4-isopropyl-1-methyl-pent-4-enyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H44O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15,17,19,21-24,30-34H,3,7-11,13-14H2,1-2,4-6H3/t17-,19-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OQDKHYZVFZGSRC-DWJOQFFMSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
476.31378912

> <PUBCHEM_MOLECULAR_FORMULA>
C28H44O6

> <PUBCHEM_MOLECULAR_WEIGHT>
476.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=C)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=C)C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.31378912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
10  36  6
11  23  5
17  45  5
18  2  5
25  3  5
26  4  5
27  6  6
7  19  5
9  35  6

$$$$
