5H-DICYCLOPROPA[6,7:15,16]CYCLOPENTA[A]PHENANTHRENE-3,5,17-TRIOL, OCTADECAHYDRO-17-(3-HYDROXYPROPYL)-10,13-DIMETHYL-, (3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S,17S)-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key ZDMZCRYKODGNBZ-FQKVVJEISA-N
Smiles C[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1[C@@]2(O)CCCO
InChI
InChI=1S/C24H38O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+,22-,23-,24+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H38O4
Molecular Weight 390.28
AlogP 2.72
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 80.92
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 82543-18-8
NORMAN SUSDAT
PubChem 57552477
ChemSpider 31046622.0
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