chempirical

Cholesteryl 2,4-dichlorobenzoate

C34H48Cl2O2CAS 32832-01-2559.66 g/mol

Open in Covalent MOL file
OOClCl
AlkeneAryl halideEster

Properties

Molecular formula
C34H48Cl2O2
Molar mass
559.66 g/mol
Exact mass
558.3031 Da
Melting point
133.7 °C
logP
10.56Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
7
Stereocentres
R, R, S, S, S, R, S, Rin SMILES atom order

Identifiers

CAS number
32832-01-2
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc(Cl)cc5Cl)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
NZZFKZMKJPWVDL-XBGNAKIGSA-N
InChI
InChI=1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(38-32(37)27-12-10-24(35)20-31(27)36)15-17-33(23,4)30(26)16-18-34(28,29)5/h9-10,12,20-22,25-26,28-30H,6-8,11,13-19H2,1-5H3/t22-,25+,26+,28-,29+,30+,33+,34-/m1/s1

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

Names and synonyms

3 names
  • Cholest-5-en-3-ol (3β)-, 3-(2,4-dichlorobenzoate)
  • Cholesterol, 2,4-dichlorobenzoate
  • Cholest-5-en-3-ol (3β)-, 2,4-dichlorobenzoate

Work with Cholesteryl 2,4-dichlorobenzoate

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 benzoate604-32-072 % similar Cholesteryl chloroformate7144-08-368 % similar (-)-Cholesteryl acetate604-35-367 % similar Cholesteryl methyl carbonate15507-52-566 % similar Cholesteryl propionate633-31-866 % similar Cholesteryl phenylacetate33998-26-465 % similar Cholesteryl butyrate521-13-165 % similar Cholesteryl hemisuccinate1510-21-064 % similar

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

Elsewhere

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