chempirical

Cholesteryl stearate

C45H80O2CAS 35602-69-8653.13 g/mol

Open in Covalent MOL file
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AlkeneEster

Properties

Molecular formula
C45H80O2
Molar mass
653.13 g/mol
Exact mass
652.6158 Da
Melting point
82.5 °C
logP
14.20Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
22
Stereocentres
S, R, S, S, R, R, R, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 2 ECHA notifiers. Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
35602-69-8
SMILES
CCCCCCCCCCCCCCCCCC(=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
XHRPOTDGOASDJS-XNTGVSEISA-N
InChI
InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/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-octadecanoate
  • Cholest-5-en-3-ol (3β)-, octadecanoate
  • Cholesterol, stearate
  • Stearic acid, cholesteryl ester
  • Cholesteryl octadecanoate
  • Cholesterol n-octanoate
  • NSC 59693
  • Nikkol cholesteryl stearate

Work with Cholesteryl stearate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Cholesteryl stearate1184-05-0

Similar compounds

Cholesteryl heptanoate1182-07-6100 % similar Cholesteryl caprylate1182-42-9100 % similar Cholesteryl nonanoate1182-66-7100 % similar Cholesteryl decanoate1183-04-6100 % similar Cholesteryl laurate1908-11-8100 % similar Cholesteryl myristate1989-52-2100 % 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