Cholesteryl bromide

C₂₇H₄₅BrCAS 516-91-6449.56 g/mol

Open in Covalent MOL file

Alkene Alkyl halide

Properties

Molecular formula: C₂₇H₄₅Br
Molar mass: 449.56 g/mol
Exact mass: 448.2705 Da
Melting point: 98 °C
logP: 8.79Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 5
Stereocentres: R, R, S, S, S, R, S, 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

516-91-6

SMILES

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Br)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey

WDRGNJZPWVRVSN-DPAQBDIFSA-N

InChI

InChI=1S/C27H45Br/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.

Names and synonyms

5 names

Cholest-5-ene, 3-bromo-, (3β)-
Cholest-5-ene, 3β-bromo-
(3β)-3-Bromocholest-5-ene
3β-Bromocholest-5-ene
Cholest-5-ene, 3-bromo-, (3beta)-

Work with Cholesteryl bromide

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

Cholesterol57-88-575 % similar Cholesteryl chloride910-31-675 % similar Ester4351-55-769 % similar (-)-Cholesteryl acetate604-35-367 % similar Cholesteryl methyl carbonate15507-52-566 % similar Cholesteryl propionate633-31-866 % similar Cholesteryl chloroformate7144-08-366 % similar Cholesteryl butyrate521-13-164 % similar

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

Elsewhere

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