chempirical

Cholesteryl caprylate

C35H60O2CAS 1182-42-9512.86 g/mol

Open in Covalent MOL file
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AlkeneEster

Properties

Molecular formula
C35H60O2
Molar mass
512.86 g/mol
Exact mass
512.4593 Da
Melting point
106 °C
logP
10.30Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
12
Stereocentres
S, R, S, S, R, R, R, Sin SMILES atom order

Identifiers

CAS number
1182-42-9
SMILES
CCCCCCCC(=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
SKLBBRQPVZDTNM-SJTWHRLHSA-N
InChI
InChI=1S/C35H60O2/c1-7-8-9-10-11-15-33(36)37-28-20-22-34(5)27(24-28)16-17-29-31-19-18-30(26(4)14-12-13-25(2)3)35(31,6)23-21-32(29)34/h16,25-26,28-32H,7-15,17-24H2,1-6H3/t26-,28+,29+,30-,31+,32+,34+,35-/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-octanoate
  • Cholesterol, octanoate
  • Cholest-5-en-3-ol (3β)-, octanoate
  • Cholesteryl octanoate
  • Cholesterol caprylate
  • 3β-(Octanoyloxy)cholest-5-ene
  • Cholest-5-en-3β-ol caprylate
  • 5-Cholesten-3β-ol caprylate
  • Caprylic acid cholesterol ester

Work with Cholesteryl caprylate

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 nonanoate1182-66-7100 % similar Cholesteryl decanoate1183-04-6100 % similar Cholesteryl laurate1908-11-8100 % similar Cholesteryl myristate1989-52-2100 % similar Cholesteryl stearate35602-69-8100 % similar Cholesteryl palmitate601-34-3100 % similar Cholesteryl behenate61510-09-6100 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook