chempirical

Cholesteryl heptanoate

C34H58O2CAS 1182-07-6498.84 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C34H58O2
Molar mass
498.84 g/mol
Exact mass
498.4437 Da
Melting point
111.4–112.2 °C
logP
9.91Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
11
Stereocentres
S, R, S, S, R, R, R, Sin SMILES atom order

Identifiers

CAS number
1182-07-6
SMILES
CCCCCCC(=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
KXWDMNPRHKRGKB-DYQRUOQXSA-N
InChI
InChI=1S/C34H58O2/c1-7-8-9-10-14-32(35)36-27-19-21-33(5)26(23-27)15-16-28-30-18-17-29(25(4)13-11-12-24(2)3)34(30,6)22-20-31(28)33/h15,24-25,27-31H,7-14,16-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,33+,34-/m1/s1

Weigh it out

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

Names and synonyms

8 names
  • Cholest-5-en-3-ol (3β)-, 3-heptanoate
  • Cholesterol, heptanoate
  • Cholest-5-en-3-ol (3β)-, heptanoate
  • Heptanoic acid, cholesteryl ester
  • Cholesteryl enanthate
  • Cholest-5-en-3β-ol heptanoate
  • 5-Cholesten-3β-ol heptanoate
  • Cholesteryl heptylate

Work with Cholesteryl heptanoate

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 caprylate1182-42-9100 % 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

PubChem CAS Common Chemistry NIST WebBook