chempirical

Cholesteryl linoleate

C45H76O2CAS 604-33-1649.10 g/mol

Open in Covalent MOL file
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AlkeneEster

Properties

Molecular formula
C45H76O2
Molar mass
649.10 g/mol
Exact mass
648.5845 Da
Melting point
41–42.5 °C
logP
13.75Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
20
Stereocentres
S, R, S, S, R, R, R, Sin SMILES atom order

Identifiers

CAS number
604-33-1
SMILES
CCCCC/C=CC/C=CCCCCCCCC(=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
NAACPBBQTFFYQB-LJAITQKLSA-N
InChI
InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Cholest-5-en-3-ol (3β)-, 3-[(9Z,12Z)-9,12-octadecadienoate]
  • Cholesterol, linoleate
  • Linoleic acid, cholesteryl ester
  • Cholest-5-en-3-ol (3β)-, 9,12-octadecadienoate, (Z,Z)-
  • Cholest-5-en-3-ol (3β)-, (9Z,12Z)-9,12-octadecadienoate
  • NSC 18183

Work with Cholesteryl linoleate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cholesteryl oleate303-43-596 % similar Cholesteryl heptanoate1182-07-690 % similar Cholesteryl caprylate1182-42-990 % similar Cholesteryl nonanoate1182-66-790 % similar Cholesteryl decanoate1183-04-690 % similar Cholesteryl stearate1184-05-090 % similar Cholesteryl laurate1908-11-890 % similar Cholesteryl myristate1989-52-290 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook