Cholesteryl caprylate

C35H60O2CAS 1182-42-9512.86 g/mol

Open in Covalent MOL file
OO
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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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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 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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