4-Cholesten-6-ol-3-one
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Basic information
- CAS
570-89-8- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
VUCDSTCRVYGRSG-ZAAZJSNSSA-N- Molecular formula
- C27H44O2
- Average molar mass
- 400.6 g/mol
- Monoisotopic mass
- 400.33413064
Overview
6-Hydroxycholest-4-en-3-one has been reported in Trachyrhamphus serratus with data available.
Names & identifiers
- Preferred name
- 4-Cholesten-6-ol-3-one
- IUPAC
- (6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
- English name
- 4-cholesten-6-ol-3-one
- Molecular formula
- C27H44O2
- Molecular weight
- 400.64
Names & synonyms
4-Cholesten-6-ol-3-one4-Cholesten-6beta-ol-3-one570-89-8(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-17-((2R)-6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-oneRefChem:986296beta-Hydroxycholest-4-en-3-oneCHEMBL302348SCHEMBL83976936beta-hydroxy-4-cholesten-3-oneDTXSID40972494Cholest-4-en-3-one, 6-hydroxy-, (6beta)-
Show more names
Cholest-4-en-3-one, 6-hydroxy-, (6β)-
Database identifiers
- CAS
Properties
Computed structural propertiesFilling in
- XLogP
- 7.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 663
Physicochemical properties
- Melting point
- 192 · 192-193 °C
- Boiling point
- 518.024 · 518.024±29.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.032 · 1.032±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.045 · 14.045±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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