chempirical

Sodium cholate

C24H39NaO5CAS 361-09-1430.56 g/mol

Open in Covalent MOL file
O−OOHOHHONa+
AlcoholCarboxylic acid

Properties

Molecular formula
C24H39NaO5
Molar mass
430.56 g/mol
Exact mass
430.2695 Da
logP
3.07Crippen estimate
Polar surface area
98.0 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
4
Stereocentres
R, R, S, R, R, S, R, S, S, S, Rin SMILES atom order

Identifiers

CAS number
361-09-1
SMILES
C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na+]
InChIKey
RPJNFKZIEIBKET-TUJRSCDTSA-N
InChI
InChI=1S/C24H40O5.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;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1

Weigh it out

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

Names and synonyms

6 names
  • Cholan-24-oic acid, 3,7,12-trihydroxy-, sodium salt (1:1), (3α,5β,7α,12α)-
  • Cholic acid, monosodium salt
  • Cholan-24-oic acid, 3,7,12-trihydroxy-, monosodium salt, (3α,5β,7α,12α)-
  • Sodium cholic acid
  • Cholic acid sodium salt
  • DS-Na

Work with Sodium cholate

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

Similar compounds

Sodium glycocholate863-57-082 % similar Sodium deoxycholate302-95-477 % similar Cholic acid81-25-475 % similar Methyl cholate1448-36-872 % similar Sodium taurocholate145-42-668 % similar Glycocholic acid475-31-066 % similar Sodium glycochenodeoxycholate16564-43-566 % similar Sodium hyodeoxycholate10421-49-565 % similar

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

Elsewhere

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