Cholesteryl sodium sulfate

C₂₇H₄₅NaO₄SCAS 2864-50-8488.70 g/mol

Open in Covalent MOL file

Alkene

Properties

Molecular formula: C₂₇H₄₅NaO₄S
Molar mass: 488.70 g/mol
Exact mass: 488.2936 Da
logP: 3.88Crippen estimate
Polar surface area: 66.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 7
Stereocentres: R, R, S, R, S, S, R, Sin 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

2864-50-8

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C.[Na+]

InChIKey

LMPVQXVJTZWENW-KPNWGBFJSA-M

InChI

InChI=1S/C27H46O4S.Na/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

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Names and synonyms

1 names

Sodium cholesteryl sulfate

Work with Cholesteryl sodium sulfate

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 sulfate potassium salt6614-96-6Salt, 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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