Sodium dehydrocholate

C24H33NaO5CAS 145-41-5424.51 g/mol

Open in Covalent MOL file
O−OOOONa+
Carboxylic acidKetone

Properties

Molecular formula
C24H33NaO5
Molar mass
424.51 g/mol
Exact mass
424.2226 Da
Melting point
237.5–238.5 °C
logP
3.69Crippen estimate
Polar surface area
88.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4
Stereocentres
R, R, S, R, S, S, S, Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
145-41-5
SMILES
C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

14 names · show all
  • Cholan-24-oic acid, 3,7,12-trioxo-, sodium salt, (5β)-
  • 5β-Cholan-24-oic acid, 3,7,12-trioxo-, sodium salt
  • Dehydrocholic acid sodium salt
  • Biliton
  • Carachol
  • Decholin sodium
  • Decholin sodium salt
  • Dehydrocholate sodium
  • Dilabil sodium
  • Dycholium
  • Sodium 3,7,12-triketocholanate
  • Sodium 3,7,12-trioxo-5β-cholanate
  • Suprachol
  • Biliron

Work with Sodium dehydrocholate

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.

Dehydrocholic acid81-23-2Free acid

Similar compounds

Sodium deoxycholate302-95-440 % similar 7-Ketolithocholic acid4651-67-640 % similar Sodium cholate361-09-140 % similar Sodium hyodeoxycholate10421-49-539 % similar Cholestanone26264-62-038 % similar Methyl (3α,5β)-3-hydroxy-7-oxocholan-24-oate10538-59-737 % similar Sodium glycochenodeoxycholate16564-43-535 % similar Androstanedione846-46-835 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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