chempirical

Cholesteryl caproate

C33H56O2CAS 1062-96-0484.81 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C33H56O2
Molar mass
484.81 g/mol
Exact mass
484.4280 Da
Melting point
98–99 °C
logP
9.52Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
10
Stereocentres
S, R, S, S, R, R, R, Sin SMILES atom order

Identifiers

CAS number
1062-96-0
SMILES
CCCCCC(=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
FPBODWXATDKICU-FLFWOSPYSA-N
InChI
InChI=1S/C33H56O2/c1-7-8-9-13-31(34)35-26-18-20-32(5)25(22-26)14-15-27-29-17-16-28(24(4)12-10-11-23(2)3)33(29,6)21-19-30(27)32/h14,23-24,26-30H,7-13,15-22H2,1-6H3/t24-,26+,27+,28-,29+,30+,32+,33-/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)-, hexanoate
  • Cholesterol, hexanoate
  • Hexanoic acid, cholesteryl ester
  • Cholesterol caproate
  • Cholesteryl hexanoate
  • 3β-(Caproyloxy)cholest-5-ene
  • Cholest-5-en-3β-ol caproate
  • 5-Cholesten-3β-ol caproate
  • 3-(Hexanoyloxy)cholest-5-ene

Work with Cholesteryl caproate

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 heptanoate1182-07-698 % similar Cholesteryl caprylate1182-42-998 % similar Cholesteryl nonanoate1182-66-798 % similar Cholesteryl decanoate1183-04-698 % similar Cholesteryl stearate1184-05-098 % similar Cholesteryl laurate1908-11-898 % similar Cholesteryl myristate1989-52-298 % similar Cholesteryl stearate35602-69-898 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook