chempirical

Cholesteryl valerate

C32H54O2CAS 7726-03-6470.78 g/mol

Open in Covalent MOL file
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AlkeneEster

Properties

Molecular formula
C32H54O2
Molar mass
470.78 g/mol
Exact mass
470.4124 Da
Melting point
90 °C
logP
9.13Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
9
Stereocentres
S, R, S, S, R, R, R, Sin SMILES atom order

Identifiers

CAS number
7726-03-6
SMILES
CCCCC(=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
RWTQCZGAMKTBRV-PTHRTHQKSA-N
InChI
InChI=1S/C32H54O2/c1-7-8-12-30(33)34-25-17-19-31(5)24(21-25)13-14-26-28-16-15-27(23(4)11-9-10-22(2)3)32(28,6)20-18-29(26)31/h13,22-23,25-29H,7-12,14-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1

Weigh it out

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

Names and synonyms

9 names
  • Cholest-5-en-3-ol (3β)-, 3-pentanoate
  • Cholesterol, valerate
  • Cholest-5-en-3-ol (3β)-, pentanoate
  • Valeric acid, cholesteryl ester
  • Cholesterol pentanoate
  • Cholesteryl pentanoate
  • Cholesteryl n-valerate
  • Cholest-5-en-3β-ol valerate
  • 5-Cholesten-3β-ol valerate

Work with Cholesteryl valerate

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 caproate1062-96-095 % similar Cholesteryl heptanoate1182-07-694 % similar Cholesteryl caprylate1182-42-994 % similar Cholesteryl nonanoate1182-66-794 % similar Cholesteryl decanoate1183-04-694 % similar Cholesteryl stearate1184-05-094 % similar Cholesteryl laurate1908-11-894 % similar Cholesteryl myristate1989-52-294 % similar

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

Elsewhere

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