Cholesteryl laurate
Basic information
- CAS
1908-11-8- Standard SMILES
CCCCCCCCCCCC(=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
RMLFYKFCGMSLTB-ZBDFTZOCSA-N- Molecular formula
- C39H68O2
- Average molar mass
- 569 g/mol
- Monoisotopic mass
- 568.52193141
Overview
Cholesteryl laurate is a cholesteryl ester.
Names & identifiers
- Preferred name
- Cholesteryl laurate
- 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] dodecanoate
- English name
- Cholesteryl laurate
- Molecular formula
- C39H68O2
- Molecular weight
- 568.96
Names & synonyms
Cholesteryl laurate1908-11-8Cholesteryl dodecanoateCholesterol, laurateDodecanoic acid, cholesteryl esterCholest-5-en-3-ol (3beta)-, 3-dodecanoateCholest-5-en-3beta-ol dodecanoateCholest-5-en-3.beta.-ol dodecanoate3CV9B999WHCholest-5-en-3-beta-yl laurateNSC-80701EINECS 217-613-6
Show more names
dodecanoateLauric acid anion1-UndecanecarboxylateDodecanoic acid anionCholesteryl lauric acidCholesterol DodecanoateCHOLESTEROL N-DODECANOATE
NSC 80701CHOLEST-5-EN-3-.BETA.-YL LAURATECholest-5-en-3-ol (3beta)-, dodecanoateCholest-5-en-3-ol (3.beta.)-, 3-dodecanoateRefChem:576068Cholesterol, laurate (8CI)217-613-6Cholesterol laurate
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 14.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 17
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 843
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Steryl esters [ST0102]
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 91 · 91-92 °C
- Boiling point
- 609.4 · 609.4±34.0 °C(Predicted)
- Density
- 0.96 · 0.96±0.1 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- Chloroform (Slightly), Hexanes (Slightly)
- form
- Solid
- color
- White to Off-White
- Stability
- Hygroscopic
- LogP
- 15.637 · 15.637 (est)
- CAS DataBase Reference
- 1908 · 1908-11-8(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
General Manufacturing InformationCholest-5-en-3-ol (3.beta.)-, 3-dodecanoate: INACTIVE
Applications
UsesCholesterol laurate is a cholesterol (C432501) and fatty acid (L178550) derivative with antimycobacterial properties.
Additional notes
DefinitionChEBI: Cholesteryl laurate is a cholesteryl ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…