chempirical

Cholesteryl chloride

C27H45ClCAS 910-31-6405.11 g/mol

Open in Covalent MOL file
Cl
AlkeneAlkyl halide

Properties

Molecular formula
C27H45Cl
Molar mass
405.11 g/mol
Exact mass
404.3210 Da
Density
1.04 g/mL
Melting point
103.4–104.5 °C
logP
8.64Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
5
Stereocentres
R, R, S, S, S, R, S, Rin SMILES atom order

Identifiers

CAS number
910-31-6
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
OTVRYZXVVMZHHW-DPAQBDIFSA-N
InChI
InChI=1S/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

Weigh it out

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

Names and synonyms

8 names
  • Cholest-5-ene, 3-chloro-, (3β)-
  • Cholest-5-ene, 3β-chloro-
  • (3β)-3-Chlorocholest-5-ene
  • 3-Chlorocholestene
  • 3β-Chlorocholest-5-ene
  • 3β-Cholesteryl chloride
  • Cholesterol chloride
  • NSC 2084

Work with Cholesteryl chloride

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 bromide516-91-675 % similar Cholesterol57-88-575 % similar Cholesteryl formate4351-55-769 % similar Cholesteryl chloroformate7144-08-369 % similar (-)-Cholesteryl acetate604-35-367 % similar Cholesteryl methyl carbonate15507-52-566 % similar Cholesteryl propionate633-31-866 % similar Cholesteryl butyrate521-13-164 % similar

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

Same formula

(3Alpha)-3-chloro-cholest-4-ene13901-10-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia