10814524
  -OEChem-04282423132D

 80 83  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
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    8.8172    2.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5244   -3.2773    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
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    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
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    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
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    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
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    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
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  8  1  1  6  0  0  0
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 18  2  1  1  0  0  0
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 25  3  1  1  0  0  0
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 27  6  1  1  0  0  0
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 29 66  1  0  0  0  0
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 30 32  1  6  0  0  0
 30 67  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
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 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10814524

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
854

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgBFBIAAQAAUAAEgAAJEQPK7PTPgAAAAAAAAADAAAYAADCAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R,2R,4S)-1,2-dihydroxy-1,4,5-trimethyl-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,5S)-2,3-dihydroxy-5,6-dimethylheptan-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>,5<I>S</I>)-2,3-dihydroxy-5,6-dimethylheptan-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,5S)-2,3-dihydroxy-5,6-dimethylheptan-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)-17-[(2R,3R,5S)-5,6-dimethyl-2,3-bis(oxidanyl)heptan-2-yl]-10,13-dimethyl-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,4S)-1,2-dihydroxy-1,4,5-trimethyl-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_INCHI>
InChI=1S/C28H46O6/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,7-11,13-14H2,1-6H3/t16-,17-,19-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KQBCIGPPRFLKLS-UMQUCXETSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
478.32943918

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O6

> <PUBCHEM_MOLECULAR_WEIGHT>
478.7

> <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>
C[C@@H](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)C(C)C

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.32943918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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
30  32  6
26  4  6
27  6  5
7  19  5
9  35  6

$$$$
