chempirical

Sodium deoxycholate

C24H39NaO4CAS 302-95-4414.56 g/mol

Open in Covalent MOL file
O−OOHHONa+
AlcoholCarboxylic acid

Properties

Molecular formula
C24H39NaO4
Molar mass
414.56 g/mol
Exact mass
414.2746 Da
logP
4.10Crippen estimate
Polar surface area
77.8 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
4
Stereocentres
R, R, S, R, R, 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
302-95-4
SMILES
C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](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

11 names
  • Cholan-24-oic acid, 3,12-dihydroxy-, sodium salt (1:1), (3α,5β,12α)-
  • 5β-Cholan-24-oic acid, 3α,12α-dihydroxy-, monosodium salt
  • Cholan-24-oic acid, 3,12-dihydroxy-, monosodium salt, (3α,5β,12α)-
  • Sodium desoxycholate
  • Sodium 3α,12α-dihydroxy-5β-cholanate
  • Deoxycholic acid sodium salt
  • Deoxycholic acid monosodium salt
  • Desoxycholate sodium
  • Sodium 7-deoxycholate
  • Desoxycholic acid sodium salt
  • NSC 681065

Work with Sodium deoxycholate

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.

Deoxycholic acid83-44-3Free acid

Similar compounds

Sodium glycodeoxycholate16409-34-082 % similar Sodium cholate361-09-177 % similar Sodium taurodeoxycholate1180-95-668 % similar 23-Nordeoxycholic acid53608-86-967 % similar Glycodeoxycholic acid360-65-666 % similar Sodium taurodeoxycholate hydrate207737-97-165 % similar Sodium glycocholate863-57-064 % similar Sodium hyodeoxycholate10421-49-561 % similar

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

Elsewhere

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