Sodium hyodeoxycholate

C24H39NaO4CAS 10421-49-5414.56 g/mol

Open in Covalent MOL file
OO−HOHONa+
AlcoholCarboxylic acid

Properties

Molecular formula
C24H39NaO4
Molar mass
414.56 g/mol
Exact mass
414.2746 Da
logP
0.15Crippen estimate
Polar surface area
80.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4
Stereocentres
R, R, S, R, S, S, S, R, R, 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
10421-49-5
SMILES
C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
InChIKey
DUYSCILLIVEITB-ADQIWYCWSA-M
InChI
InChI=1S/C24H40O4.Na/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-;/m1./s1

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Names and synonyms

1 names
  • Hyodeoxycholic acid sodium salt

Work with Sodium hyodeoxycholate

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.

Hyodeoxycholic acid83-49-8Free acid

Similar compounds

Sodium cholate361-09-165 % similar Sodium glycochenodeoxycholate16564-43-563 % similar Sodium deoxycholate302-95-461 % similar Ursodeoxycholic acid128-13-254 % similar Chenodeoxycholic acid474-25-954 % similar Sodium glycocholate863-57-053 % similar Lithocholic acid434-13-952 % similar Tauroursodeoxycholic acid sodium salt35807-85-351 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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