Cholestan-3-ol, 24,25-epoxy-, (3alpha,5beta)-
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Basic information
- CAS
68138-65-8- Standard SMILES
C[C@H](CCC1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
YQSDWDVBVFDTRZ-AYFKJPLJSA-N- Molecular formula
- C27H46O2
- Average molar mass
- 402.7 g/mol
- Monoisotopic mass
- 402.34978071
Names & identifiers
- Preferred name
- Cholestan-3-ol, 24,25-epoxy-, (3alpha,5beta)-
- IUPAC
- (3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
- English name
- 24,25-epoxycholesterol
- Molecular formula
- C27H46O2
- Molecular weight
- 402.65
Names & synonyms
Cholestan-3-ol, 24,25-epoxy-, (3alpha,5beta)-68138-65-8(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol24,25-Epoxycholestan-3-olSCHEMBL289424DTXSID709876375beta-24,25-Epoxycholestan-3alpha-ol24,25-epoxycholesterol24,25-Epoxycholestan-3α-ol3α-hydroxy-24,25-epoxy-5β-cholestaneCholestan-3-ol, 24,25-epoxy-, (3α,5β)-
Database identifiers
- CAS
68138-65-8- PubChem CID
- 125682
- DTXSID
DTXSID70987637
Properties
Computed structural propertiesFilling in
- XLogP
- 7.4
- Topological polar surface area
- 32.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 628
Physicochemical properties
- Boiling point
- 486.941 · 486.941±18.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.011 · 1.011±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 15.144 · 15.144±0.70(predicted)
Chemistry & industry
Applications
Uses24,25-Epoxycholesterol is sterol found in red alga Rissoella verruculosa and Galaxaura marginata and exhibits cytotoxicity toward several cancer cell lines.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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