Cholesteryl linoleate

C45H76O2CAS 604-33-1649.10 g/mol

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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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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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

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