Cholestane-3,7,24,26-tetrol

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Basic information

CAS: 107088-81-3
Standard SMILES: CC(CO)C(O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: KOHAQNVGTABZFS-DTNOUUJOSA-N
Molecular formula: C27H48O4
Average molar mass: 436.7 g/mol
Monoisotopic mass: 436.35526001

Overview

from human gallbladder bile; structure given in first source

Names & identifiers

Preferred name: Cholestane-3,7,24,26-tetrol
IUPAC: (3R,5S,7R,8R,9S,10S,13R,14S,17S)-17-[(2R)-5,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
English name: (3R,5S,7R,8S,9S,10R,13R,14S,17S)-17-[(2R)-5,7-dihydroxy-6-methyl-hepta n-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydr o-1H-cyclopenta[a]phenanthrene-3,7-diol
Molecular formula: C27H48O4
Molecular weight: 0

Names & synonyms

Cholestane-3,7,24,26-tetrol107088-81-3DTXSID60910232RefChem:125685DTXCID8013392845 beta-cholestane-3 alpha,7 alpha,24,26-tetrol(3R,5S,7R,8R,9S,10S,13R,14S,17S)-17-[(2R)-5,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diolSCHEMBL16225893(3R,5S,7R,8S,9S,10R,13R,14S,17S)-17-[(2R)-5,7-dihydroxy-6-methyl-hepta n-2-yl]-10,13-dimethyl-2,3,4,5beta,17alpha-Cholestane-3alpha,7alpha,24,26-tetrol(3R,5S,7R,8S,9S,10R,13R,14S,17S)-17-[(2R)-5,7-dihydroxy-6-methyl-hepta n-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydr o-1H-cyclopenta[a]phenanthrene-3,7-diol

Database identifiers

CAS: 107088-81-3
PubChem CID: 147107
DTXSID: DTXSID60910232

Properties

Computed structural properties

XLogP: 5.3
Topological polar surface area: 80.9 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 31
Formal charge: 0
Complexity: 624

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