chempirical

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. Search the SDS library

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+]
InChIKey
SHQJNIUBZKDVAW-CAOXKPNISA-N
InChI
InChI=1S/C24H34O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1

Weigh it out

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

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

PubChem CAS Common Chemistry NIST WebBook