5,6Beta-epoxy-5alpha-cholestan-3beta-ol

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Basic information

CAS: 114246-94-5
Standard SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C
InChIKey: PRYIJAGAEJZDBO-RUXQDQFYSA-N
Molecular formula: C27H46O2
Average molar mass: 402.7 g/mol
Monoisotopic mass: 402.34978071

Overview

5,6beta-epoxy-5alpha-cholestan-3beta-ol is a 5,6-epoxycholesterol. It derives from a hydride of a 5alpha-cholestane.

Names & identifiers

Preferred name: 5,6Beta-epoxy-5alpha-cholestan-3beta-ol
IUPAC: (1S,2R,5S,7R,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

Names & synonyms

5,6beta-epoxy-5alpha-cholestan-3beta-olCHEBI:28344114246-94-55alpha-cholestan-3beta-ol, 5,6beta-epoxy-5alpha,6beta-Epoxycholestan-3beta-olRefChem:298764Cholesterol-5alpha,6beta-epoxide(1S,2R,5S,7R,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-olSCHEMBL30626456DTXSID809213055alpha,6beta-5,6-Epoxycholestan-3beta-olQ27103651

Database identifiers

CAS: 114246-94-5
PubChem CID: 440665
DTXSID: DTXSID80921305
ChEBI: CHEBI:28344
Nikkaji: J527.906B

Properties

Computed structural properties

XLogP: 8
Topological polar surface area: 32.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 29
Formal charge: 0
Complexity: 630

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Compound notes

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