chempirical

Cholesteryl sulfate potassium salt

C27H45KO4SCAS 6614-96-6504.81 g/mol

Open in Covalent MOL file
OSOOO−K+
Alkene

Properties

Molecular formula
C27H45KO4S
Molar mass
504.81 g/mol
Exact mass
504.2676 Da
logP
3.88Crippen estimate
Polar surface area
66.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
7
Stereocentres
R, R, 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
6614-96-6
SMILES
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OS(=O)(=O)[O-])C)C.[K+]
InChIKey
DXURYUGUMKTQBU-ARGVXMBRSA-M
InChI
InChI=1S/C27H46O4S.K/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5;/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30);/q;+1/p-1/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 Cholesteryl sulfate potassium salt

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 sodium sulfate2864-50-8Salt, stereoisomer

Similar compounds

(-)-Cholesteryl acetate604-35-370 % similar Ester4351-55-770 % similar Cholesteryl methyl carbonate15507-52-567 % similar Cholesteryl propionate633-31-867 % similar Cholesteryl chloroformate7144-08-367 % similar Cholesteryl butyrate521-13-165 % similar Cholesterol ethyl carbonate23836-43-364 % similar Cholesteryl benzoate604-32-064 % similar

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

Elsewhere

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