Cholest-8(14)-en-3-yl-15-one oleate
Basic information
- CAS
112757-40-1- Standard SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3=C4C(=O)C[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1- InChIKey
LRKJKOWMCBGBRK-VIVZOKTQSA-N- Molecular formula
- C45H76O3
- Average molar mass
- 665.1 g/mol
- Monoisotopic mass
- 664.57944628
Overview
substrate for pancreatic cholesterol esterase
Names & identifiers
- Preferred name
- Cholest-8(14)-en-3-yl-15-one oleate
- IUPAC
- [(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-octadec-9-enoate
- English name
- cholest-8(14)-en-3-yl-15-one oleate
- Molecular formula
- C45H76O3
- Molecular weight
- 665.08
Names & synonyms
15-Ketosteryl oleate112757-40-1Cholest-8(14)-en-3-yl-15-one oleateRefChem:1256635alpha-Cholest-8(14)-en-3beta-ol-15-one oleate esterCholest-8(14)-en-15-one, 3-[(1-oxo-9-octadecenyl)oxy]-, [3β(Z),5α]- (9CI)
Database identifiers
- CAS
112757-40-1- PubChem CID
- 6444142
Properties
Computed structural properties
- XLogP
- 15.1
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 22
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,070
Physicochemical properties
- Boiling point
- 701.9 · 701.9±60.0 °C(Predicted)
- Density
- 0.98 · 0.98±0.1 g/cm3(Predicted)
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Related reactions
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Compound notes
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