Sodium hyodeoxycholate

C₂₄H₃₉NaO₄CAS 10421-49-5414.56 g/mol

Open in Covalent MOL file

Alcohol Carboxylic 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 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4
Stereocentres: R, R, S, R, S, S, S, R, R, Rin SMILES atom order

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

Similar compounds

Hyodeoxycholic acid83-49-871 % similar 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

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

Elsewhere

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