(8R,9S,10R,13R,14S,16S,17R)-16-hydroxy-13-(hydroxymethyl)-17-[(E)-2-hydroxy-6-methylhept-3-en-2-yl]-10-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
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Basic information
- CAS
89837-96-7- Standard SMILES
CC(C)C/C=C/C(C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12CO- InChIKey
VRJOPOAHNDVYID-JPTMVURFSA-N- Molecular formula
- C27H40O4
- Average molar mass
- 428.6 g/mol
- Monoisotopic mass
- 428.29265975
Names & identifiers
- Preferred name
- (8R,9S,10R,13R,14S,16S,17R)-16-hydroxy-13-(hydroxymethyl)-17-[(E)-2-hydroxy-6-methylhept-3-en-2-yl]-10-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
- IUPAC
- (8R,9S,10R,13R,14S,16S,17R)-16-hydroxy-13-(hydroxymethyl)-17-[(E)-2-hydroxy-6-methylhept-3-en-2-yl]-10-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
- English name
- (20ξ,22E)-16β,18,20-Trihydroxy-1,4,22-cholestatrien-3-one
- Molecular formula
- C27H40O4
- Molecular weight
- 428.6041
Names & synonyms
(20ξ,22E)-16β,18,20-Trihydroxy-1,4,22-cholestatrien-3-oneCholesta-1,4,22-trien-3-one, 16,18,20-trihydroxy-, (16β,20ξ,22E)- (9CI)
Database identifiers
- CAS
89837-96-7- PubChem CID
- 101293613
- Nikkaji
- J156.702K
Properties
Computed structural propertiesFilling in
- XLogP
- 4.4
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 810
Physicochemical properties
- Boiling point
- 592.7 · 592.7±50.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 14.32 · 14.32±0.29(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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