chempirical

Cholesteryl behenate

C49H88O2CAS 61510-09-6709.24 g/mol

Open in Covalent MOL file
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AlkeneEster

Properties

Molecular formula
C49H88O2
Molar mass
709.24 g/mol
Exact mass
708.6784 Da
Melting point
87.5–88 °C
logP
15.76Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
26
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
61510-09-6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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
WBOQXYUYHINMOC-FTAWAYKBSA-N
InChI
InChI=1S/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • Cholest-5-en-3-ol (3β)-, 3-docosanoate
  • Cholest-5-en-3-ol (3β)-, docosanoate
  • Cholesterol, docosanoate
  • Cholesteryl docosanoate
  • Cholesterol behenate

Work with Cholesteryl behenate

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 heptanoate1182-07-6100 % similar Cholesteryl caprylate1182-42-9100 % similar Cholesteryl nonanoate1182-66-7100 % similar Cholesteryl decanoate1183-04-6100 % similar Cholesteryl stearate1184-05-0100 % similar Cholesteryl laurate1908-11-8100 % similar Cholesteryl myristate1989-52-2100 % similar Cholesteryl stearate35602-69-8100 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook