(3beta)-Stigmast-5-en-3-yl benzoate
Basic information
- CAS
1900-52-3- Standard SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C- InChIKey
WFQRUMHMFCGSRO-XKKOIZAZSA-N- Molecular formula
- C36H54O2
- Average molar mass
- 518.8 g/mol
- Monoisotopic mass
- 518.41238096
Overview
Stigmast-5-en-3-yl benzoate has been reported in Conchocarpus heterophyllus with data available.
Names & identifiers
- Preferred name
- (3beta)-Stigmast-5-en-3-yl benzoate
- IUPAC
- [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
- English name
- (3beta)-stigmast-5-en-3-yl benzoate
- Molecular formula
- C36H54O2
- Molecular weight
- 518.81
Names & synonyms
(3beta)-Stigmast-5-en-3-yl benzoate1900-52-3[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoatestigmast-5-en-3-yl benzoateEINECS 217-597-0SCHEMBL24015450DTXSID40940537Stigmast-5-en-3beta-yl benzoateNS00046194
Database identifiers
- CAS
1900-52-3- PubChem CID
- 102181
- DTXSID
DTXSID40940537- EC Number
- 217-597-0
- Nikkaji
- J199.724F
Properties
Computed structural properties
- XLogP
- 11.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 851
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 141 · 141-142 °C(Solvent: Ethanol)
- Boiling point
- 582.488 · 582.488±29.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.029 · 1.029±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
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Compound notes
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