19212
  -OEChem-05052417182D

 77 80  0     1  0  0  0  0  0999 V2000
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    2.5405   -1.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -3.3413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -4.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8207    0.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0633    4.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -0.2889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9174   -1.2889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8637    0.0158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1854   -1.2889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2754   -1.7958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0514   -1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1854   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473   -0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1743    0.9663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9174    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -3.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -1.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3923   -2.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1528    1.1725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5065    1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    2.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7032    2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8021    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9081   -0.3742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4626    1.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0558    2.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2925    2.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8958    3.5585    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
 25  2  1  1  0  0  0
  2 66  1  0  0  0  0
 26  3  1  1  0  0  0
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  4 24  2  0  0  0  0
 27  5  1  1  0  0  0
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  7  9  1  0  0  0  0
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 16 43  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
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 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 25  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
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 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 26 59  1  0  0  0  0
 27 29  1  0  0  0  0
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 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 31  1  0  0  0  0
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 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
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 33 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19212

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
821

> <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,17R)-17-[(1S,2R)-2,5-dihydroxy-1,5-dimethyl-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,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-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>R</I>)-17-[(2<I>S</I>,3<I>R</I>)-3,6-dihydroxy-6-methylheptan-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,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-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,17R)-10,13-dimethyl-17-[(2S,3R)-6-methyl-3,6-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,17R)-17-[(1S,2R)-2,5-dihydroxy-1,5-dimethyl-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/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UPEZCKBFRMILAV-JMZLNJERSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
464.31378912

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O6

> <PUBCHEM_MOLECULAR_WEIGHT>
464.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([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)[C@@H](CCC(C)(C)O)O

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.31378912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  35  6
11  23  5
17  44  5
18  28  6
25  2  5
26  3  5
27  5  5
7  19  5
9  34  6

$$$$