(3Alpha)-3-chloro-cholest-4-ene

C₂₇H₄₅ClCAS 13901-10-5405.11 g/mol

Open in Covalent MOL file

Alkene Alkyl halide

Properties

Molecular formula: C₂₇H₄₅Cl
Molar mass: 405.11 g/mol
Exact mass: 404.3210 Da
logP: 8.64Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 5
Stereocentres: R, R, S, R, S, S, R, Rin SMILES atom order

Hazards

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

Identifiers

CAS number

13901-10-5

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@@H](CC[C@]34C)Cl)C

InChIKey

QKOWLIHHJYBRRJ-VEIPTCAHSA-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/h17-19,21-25H,6-16H2,1-5H3/t19-,21-,22+,23-,24+,25+,26+,27-/m1/s1

Weigh it out

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

Work with (3Alpha)-3-chloro-cholest-4-ene

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

Cholestenone601-57-068 % similar Olesoxime22033-87-064 % similar Cholesteryl bromide516-91-657 % similar Cholesterol57-88-557 % similar Ester4351-55-753 % similar Cholesteryl chloroformate7144-08-353 % similar (-)-Cholesteryl acetate604-35-351 % similar Cholesteryl butyrate521-13-151 % similar

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

Same formula

Cholesteryl chloride910-31-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook