101620739
  -OEChem-04282423312D

 78 82  0     1  0  0  0  0  0999 V2000
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    7.9174    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2293    2.5209    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 15  3  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
101620739

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
899

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAEgAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAABgCIAqBSAAAAAAAgAAAACAEAAEgBFBIAAQACUAAFgAALEQPK7PzPgAAAAAAAAADAAAYAADCAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[3-[(1S)-1,2-dimethylpropyl]oxiran-2-yl]-1-hydroxy-ethyl]-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)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[3-[(2S)-3-methylbutan-2-yl]-2-oxiranyl]ethyl]-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>)-2,3,14-trihydroxy-17-[(1<I>R</I>)-1-hydroxy-1-[3-[(2<I>S</I>)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-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)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[3-[(2S)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-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-[(1R)-1-[3-[(2S)-3-methylbutan-2-yl]oxiran-2-yl]-1-oxidanyl-ethyl]-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)-1-[3-[(1S)-1,2-dimethylpropyl]oxiran-2-yl]-1-hydroxy-ethyl]-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/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3/t15-,16-,18-,20+,21-,22-,23?,24?,25+,26+,27+,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XOSHHFGXQBEREG-UGMBOMDPSA-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)C1C(O1)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C1C(O1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C(C)C

> <PUBCHEM_CACTVS_TPSA>
111

> <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>
2

> <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
12  25  5
19  46  5
18  2  3
21  2  3
15  3  5
30  32  6
28  4  5
29  6  5
7  20  5
9  35  6

$$$$
