[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docos-13-enoate
Basic information
- CAS
24516-39-0- Standard SMILES
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1- InChIKey
SQHUGNAFKZZXOT-UHFFFAOYSA-N- Molecular formula
- C49H86O2
- Average molar mass
- 707.2 g/mol
- Monoisotopic mass
- 706.66278198
Overview
See also: Cholest-5-en-3-ol (3beta)-, 3-(13Z)-13-docosenoate (annotation moved to); Cholesteryl erucate (annotation moved to).
Names & identifiers
- Preferred name
- [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docos-13-enoate
- IUPAC
- [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docos-13-enoate
- English name
- Cholesteryl erucate
- Molecular formula
- C49H86O2
- Molecular weight
- 707.21
Names & synonyms
24516-39-0C49H86O25-Cholesten-3beta-ol 3-erucateDB-080854[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docos-13-enoateEinecs 246-292-5Cholesteryl erucate5-Cholesten-3β-ol 3-erucateCHOLESTERYL CIS-13-DOCOSENOATE3β-hydroxy-5-cholestene 3-erucate3BETA-HYDROXY-5-CHOLESTENE 3-ERUCATEcholest-5-en-3beta-yl (Z)-13-docosenoate
Show more names
13-docosenoate,(z)-cholest-5-en-3-ol(3beta)Cholest-5-en-3-ol (3b)-, 3-(13Z)-13-docosenoate
Database identifiers
- CAS
24516-39-0- PubChem CID
- 91194
- EC Number
- 246-292-5
Properties
Computed structural properties
- XLogP
- 18.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 26
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,040
Physicochemical properties
- Melting point
- 44 · 44-46°C
- storage temp.
- 20 °C · −20°C
- solubility
- Chloroform (Slightly)
- form
- Solid
- color
- White to Off-White
- InChIKey
- SQHUGNAFKZZXOT-QXAJUEOOSA-N
- SMILES
- CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C
- EPA Substance Registry System
- -5 · Cholest-5-en-3-ol (3.beta.)-, (13Z)-13-docosenoate (24516-39-0)
- UNSPSC Code
- 12352202 · 12352202
- NACRES
- 77 · NA.77
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- Storage Class
- 11 · 11 - Combustible Solids
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesCholesteryl erucate is a cholesterol ester. It has been used as a standard for the quantification of cholesteryl esters in human meibomian gland secretions.
Additional notes
DefinitionChEBI: Cholest-5-en-3b-yl (13Z-docosenoate) is a cholesteryl ester.
Suppliers
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Related reactions
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Compound notes
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