15813982
  -OEChem-06252205512D

 82 85  0     1  0  0  0  0  0999 V2000
    7.9174   -2.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    0.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8172    2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -4.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -3.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0418    4.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -0.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9174   -1.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8637   -0.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1854   -1.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2754   -2.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0514   -0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514   -2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1854   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -3.1712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1743    0.6325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9174    0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -1.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -3.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -3.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -3.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -2.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4850    1.5830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3923   -3.1784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2238    0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7742    2.7397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1063    3.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7527    2.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4170    4.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0633    3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205    2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4544   -2.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0312    0.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0773    1.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0098    2.9166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1882    2.2783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -4.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6096    5.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0428    4.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2344    4.6920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 60  1  0  0  0  0
 19  2  1  1  0  0  0
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 26  3  1  1  0  0  0
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 27  4  1  6  0  0  0
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 28  6  1  1  0  0  0
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 31 71  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
15813982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
931

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgBFBIAAQAAUAAEgAAJEQPK7PTPgAAAAAAAAADAAAYAADCAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R,2R,4R)-4-ethyl-1,2-dihydroxy-5-(hydroxymethyl)-1-methyl-hex-5-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_CAS_NAME>
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5R)-5-ethyl-2,3-dihydroxy-6-(hydroxymethyl)hept-6-en-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>R</I>)-5-ethyl-2,3-dihydroxy-6-(hydroxymethyl)hept-6-en-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,5R)-5-ethyl-2,3-dihydroxy-6-(hydroxymethyl)hept-6-en-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,5R)-5-ethyl-6-(hydroxymethyl)-2,3-bis(oxidanyl)hept-6-en-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,4R)-4-ethyl-1,2-dihydroxy-1-methyl-5-methylol-hex-5-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/C29H46O7/c1-6-17(16(2)15-30)11-25(34)28(5,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,3)18(19)7-9-27(24,29)4/h12,17-18,20,22-25,30,32-36H,2,6-11,13-15H2,1,3-5H3/t17-,18+,20+,22-,23+,24+,25-,26-,27-,28-,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ODENAQIZHMFEAO-BQBPTSSQSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
506.32435380

> <PUBCHEM_MOLECULAR_FORMULA>
C29H46O7

> <PUBCHEM_MOLECULAR_WEIGHT>
506.7

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[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)CO

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.32435380

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
9  1  6
10  37  6
11  38  6
12  24  5
18  47  5
19  2  5
26  3  5
31  30  5
27  4  6
28  6  5
8  20  5

$$$$
