163321581
  -OEChem-04292400112D

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M  END
> <PUBCHEM_COMPOUND_CID>
163321581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
962

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgBFBIAAQACUAAEwAALEQPK7PzPgAAAAAAAAADCAAYAADCAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(1R,2R)-1,2-dihydroxy-1,5-dimethyl-hexyl]-3,11,14-trihydroxy-6-keto-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H46O8/c1-15(2)7-8-24(34)28(6,35)23-9-10-29(36)18-12-19(31)17-11-20(32)22(37-16(3)30)14-26(17,4)25(18)21(33)13-27(23,29)5/h12,15,17,20-25,32-36H,7-11,13-14H2,1-6H3/t17-,20+,21+,22-,23-,24+,25+,26-,27+,28+,29+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OJHBARZZNBDVOD-FKKYEMARSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
522.31926842

> <PUBCHEM_MOLECULAR_FORMULA>
C29H46O8

> <PUBCHEM_MOLECULAR_WEIGHT>
522.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC(C(C)(C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC(C(C4)O)OC(=O)C)C)O)C)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
522.31926842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
10  1  6
11  38  6
12  39  6
13  25  5
19  47  5
17  2  6
20  3  5
27  4  5
28  5  5
29  7  6
9  21  5

$$$$
