chempirical

Cholesteryl nonanoate

C36H62O2CAS 1182-66-7526.89 g/mol

Open in Covalent MOL file
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AlkeneEster

Properties

Molecular formula
C36H62O2
Molar mass
526.89 g/mol
Exact mass
526.4750 Da
Melting point
80 °C
logP
10.69Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
13
Stereocentres
S, R, S, S, R, R, R, Sin SMILES atom order

Identifiers

CAS number
1182-66-7
SMILES
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
WCLNGBQPTVENHV-MKQVXYPISA-N
InChI
InChI=1S/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3/t27-,29+,30+,31-,32+,33+,35+,36-/m1/s1

Weigh it out

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

Names and synonyms

11 names
  • Cholest-5-en-3-ol (3β)-, 3-nonanoate
  • Cholesterol, nonanoate
  • Cholest-5-en-3-ol (3β)-, nonanoate
  • Nonanoic acid, cholesteryl ester
  • 3β-(Nonanoyloxy)cholest-5-ene
  • Cholesterol pelargonate
  • Cholesteryl pelargonate
  • Cholesteryl nonylate
  • Cholesterin pelargonate
  • Cholest-5-en-3β-ol nonanoate
  • 5-Cholesten-3β-ol nonanoate

Work with Cholesteryl nonanoate

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 decanoate1183-04-6100 % similar Cholesteryl stearate1184-05-0100 % similar Cholesteryl laurate1908-11-8100 % similar Cholesteryl myristate1989-52-2100 % similar Cholesteryl stearate35602-69-8100 % similar Cholesteryl palmitate601-34-3100 % similar

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

Elsewhere

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