7-Dehydrocholesterol benzoate
Basic information
- CAS
1182-06-5- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
IHOQNBAZWVTKFK-BVBBTSNESA-N- Molecular formula
- C34H48O2
- Average molar mass
- 488.7 g/mol
- Monoisotopic mass
- 488.36543077
Overview
Cholesta-5,7-dien-3beta-ol benzoate is a benzoate ester. It is functionally related to a cholesta-5,7-dien-3beta-ol.
Names & identifiers
- Preferred name
- 7-Dehydrocholesterol benzoate
- IUPAC
- [(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
- English name
- 7-DEHYDROCHOLESTERYL BENZOATE
- Molecular formula
- C34H48O2
- Molecular weight
- 488.74
Names & synonyms
7-Dehydrocholesterol benzoate1182-06-5Cholesta-5,7-dien-3beta-ol benzoateCholesta-5,7-dien-3-ol, benzoate, (3.beta.)-.DELTA.5,7-Cholesteryl benzoatecholesta-5,7-dien-3beta-yl benzoate5,7-Cholestandien-3beta-ol, benzoatedelta5,7-Cholesteryl benzoateUNII-BHY886542NDelta(5,7)-cholesteryl benzoateBHY886542NEINECS 214-653-6
Show more names
7-DEHYDROCHOLESTERYL BENZOATECholesta-5,7-diene-3β-ol benzoateCholesta-5,7-dien-3β-ol 3-benzoate3B-Chonest-5,7-dien-3-ola benzoatecholesta-5,7-dien-3-beta-yl benzoatebenzoate,(3beta)-cholesta-7-dien-3-olBenzoic acid cholesta-5,7-diene-3β-yl ester[(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoatebenzoic acid [(3S,9S,10R,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ester
Properties
Computed structural properties
- XLogP
- 10.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 860
Physicochemical properties
- FDA UNII
- 886542 N · BHY886542N
- EPA Substance Registry System
- -5 · Cholesta-5,7-dien-3-ol, benzoate, (3.beta.)- (1182-06-5)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCholesta-5,7-dien-3-ol, benzoate, (3.beta.)-: INACTIVE
Additional notes
DefinitionChEBI: Cholesta-5,7-dien-3beta-ol benzoate is a benzoate ester. It is functionally related to a cholesta-5,7-dien-3beta-ol.
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Compound notes
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