chempirical

Cholesteryl butyrate

C31H52O2CAS 521-13-1456.76 g/mol

Open in Covalent MOL file
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AlkeneEster

Properties

Molecular formula
C31H52O2
Molar mass
456.76 g/mol
Exact mass
456.3967 Da
Melting point
102 °C
logP
8.74Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
8
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. Search the SDS library

Identifiers

CAS number
521-13-1
SMILES
CCCC(=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
CKDZWMVGDHGMFR-GTPODGLVSA-N
InChI
InChI=1S/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1

Weigh it out

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

Names and synonyms

12 names
  • Cholest-5-en-3-ol (3β)-, 3-butanoate
  • Cholesterol, butyrate
  • Cholest-5-en-3-ol (3β)-, butanoate
  • Butyric acid, cholesteryl ester
  • Cholesterol butanoate
  • Cholesterol n-butyrate
  • Cholesteryl n-butyrate
  • Cholesteryl butanoate
  • Cholesterol 3-butyrate
  • 3β-(Butyryloxy)cholest-5-ene
  • Cholest-5-en-3β-ol butyrate
  • 5-Cholesten-3β-ol butyrate

Work with Cholesteryl butyrate

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 valerate7726-03-692 % similar Cholesteryl caproate1062-96-091 % similar Cholesteryl heptanoate1182-07-689 % similar Cholesteryl caprylate1182-42-989 % similar Cholesteryl nonanoate1182-66-789 % similar Cholesteryl decanoate1183-04-689 % similar Cholesteryl stearate1184-05-089 % similar Cholesteryl laurate1908-11-889 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook