Cholesteryl linolenate

C45H74O2CAS 2545-22-4647.09 g/mol

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AlkeneEster

Properties

Molecular formula
C45H74O2
Molar mass
647.09 g/mol
Exact mass
646.5689 Da
logP
13.53Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
19
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
2545-22-4
SMILES
CC/C=CC/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
FYMCIBHUFSIWCE-WVXFKAQASA-N
InChI
InChI=1S/C45H74O2/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/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/b9-8-,12-11-,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,15Z)-9,12,15-octadecatrienoate]
  • Cholesterol, linolenate
  • Linolenic acid, cholesteryl ester
  • Cholest-5-en-3-ol (3β)-, 9,12,15-octadecatrienoate, (Z,Z,Z)-
  • Cholest-5-en-3-ol (3β)-, (9Z,12Z,15Z)-9,12,15-octadecatrienoate
  • Cholesterol α-linolenate

Work with Cholesteryl linolenate

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 linoleate604-33-189 % similar Cholesteryl oleate303-43-585 % similar Cholesteryl heptanoate1182-07-680 % similar Cholesteryl caprylate1182-42-980 % similar Cholesteryl nonanoate1182-66-780 % similar Cholesteryl decanoate1183-04-680 % similar Cholesteryl stearate1184-05-080 % similar Cholesteryl laurate1908-11-880 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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