15602261
  -OEChem-12022207182D

 83 86  0     1  0  0  0  0  0999 V2000
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   11.5855    1.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1788    2.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5175    4.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3393   -0.3696    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
15602261

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
935

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAAD1SggAICAAAAAgCIAoBQAAAAAAAgAAAACAEAAEgBEBIAAAAAQAAFgAAJAQOIyvCvgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,4,10,13,14-pentamethyl-17-(4,5,6-trihydroxy-1,5-dimethyl-hexyl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

> <PUBCHEM_IUPAC_CAS_NAME>
4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-2,5,6,11,12,15,16,17-octahydro-1<I>H</I>-cyclopenta[a]phenanthrene-3,7-dione

> <PUBCHEM_IUPAC_NAME>
4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,4,10,13,14-pentamethyl-17-[6-methyl-5,6,7-tris(oxidanyl)heptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,4,10,13,14-pentamethyl-17-(4,5,6-trihydroxy-1,5-dimethyl-hexyl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22,24,31,34-35H,8-17H2,1-7H3

> <PUBCHEM_IUPAC_INCHIKEY>
NAETYGPWGSNZTO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
488.35017463

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O5

> <PUBCHEM_MOLECULAR_WEIGHT>
488.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.35017463

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <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>
12  24  3
15  21  3
17  28  3
32  3  3
33  4  3
6  18  3
7  19  3
8  13  3

$$$$
