chempirical

Cholesteryl benzoate

C34H50O2CAS 604-32-0490.77 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C34H50O2
Molar mass
490.77 g/mol
Exact mass
490.3811 Da
Density
1.23 g/mL
Melting point
141 °C
logP
9.25Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
7
Stereocentres
R, R, S, S, S, R, S, Rin SMILES atom order

Identifiers

CAS number
604-32-0
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
UVZUFUGNHDDLRQ-LLHZKFLPSA-N
InChI
InChI=1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27+,28+,29-,30+,31+,33+,34-/m1/s1

Weigh it out

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

Names and synonyms

9 names
  • Cholest-5-en-3-ol (3β)-, 3-benzoate
  • Cholesterol, benzoate
  • Cholest-5-en-3-ol (3β)-, benzoate
  • 3β-(Benzoyloxy)cholest-5-ene
  • Cholest-5-en-3β-yl benzoate
  • Cholesterol 3β-benzoate
  • Cholest-5-en-3β-ol benzoate
  • Benzoate cholesterol
  • Benzoic acid, cholesteryl ester

Work with Cholesteryl benzoate

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 phenylacetate33998-26-481 % similar (-)-Cholesteryl acetate604-35-376 % similar Cholesteryl methyl carbonate15507-52-575 % similar Cholesteryl propionate633-31-875 % similar Cholesteryl chloroformate7144-08-375 % similar Cholesteryl butyrate521-13-173 % similar Cholesteryl 2,4-dichlorobenzoate32832-01-272 % similar Cholesteryl valerate7726-03-672 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia