[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-11,14-dienoate
Basic information
- CAS
70110-48-4- Standard SMILES
CCCCCC=CCC=CCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1- InChIKey
REFJKOQDWJELKE-JREUTYQLSA-N- Molecular formula
- C47H80O2
- Average molar mass
- 677.1 g/mol
Names & identifiers
- Preferred name
- [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-11,14-dienoate
- IUPAC
- [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-11,14-dienoate
- English name
- Cholesteryl 11-14 eicosadienoate
- Molecular formula
- C47H80O2
- Molecular weight
- 677.14
Names & synonyms
orb2283016SCHEMBL23152396Cholesteryl 11-14 eicosadienoate(E) CHOLESTERYL 11-14 EICOSADIENOATEcholest-5-en-3β-ol, 11,14-eicosadienoate(E) Cholesteryl 11-14 Eicosadienoate (C20:2)Cholest-5-en-3-ol (3β)-, 11,14-eicosadienoate (9CI)(11Z,14Z)-11,14-Icosadienoic acid 3β-cholesteryl ester
Database identifiers
- CAS
70110-48-4- PubChem CID
- 171154185
Properties
Computed structural properties
- XLogP
- 17
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 23
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,050
Physicochemical properties
- Boiling point
- 692.5 · 692.5±34.0 °C(Predicted)
- Density
- 0.96 · 0.96±0.1 g/cm3(Predicted)
- solubility
- 10 mg/mL · Chloroform: 10 mg/mL
- form
- A neat oil
Chemistry & industry
Applications
DescriptionCholesteryl 11,14-eicosadienoate is a cholesterol ester. It has been used as a synthetic intermediate in the synthesis of cholesterol methyl esters.
Uses20:2 (11,14) Cholesterol ester is a cholesterol ester that can be used as a synthetic intermediate in the synthesis of cholesterol methyl esters.
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