chempirical

Cholesteryl linolenate

C45H74O2CAS 2545-22-4647.09 g/mol

Open in Covalent MOL file
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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

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

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,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 decanoate1183-04-680 % similar Cholesteryl laurate1908-11-880 % similar Cholesteryl myristate1989-52-280 % similar Cholesteryl stearate35602-69-880 % similar

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

Elsewhere

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