C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@@H](O)[C@@]21C.[Na+]

Name: sodium cholate

IUPAC: sodium (4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@@H](O)[C@@]21C.[Na+]

Canonical SMILES: CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2(C(CC4C3(CCC(C4)O)C)O)C)O)C.[Na+]

Summenformel: C25H41NaO5

Molare Masse: 444.60

InChIKey: IDTKYULNNHHWBS-OQOFIJTASA-M

InChI:

InChI=1S/C25H42O5.Na/c1-14(5-8-22(29)30)17-6-7-18-24(17,3)21(28)13-19-23(2)10-9-16(26)11-15(23)12-20(27)25(18,19)4;/h14-21,26-28H,5-13H2,1-4H3,(H,29,30);/q;+1/p-1/t14-,15+,16-,17-,18-,19-,20-,21+,23+,24-,25+;/m1./s1

PubChem CID: 44582063 →

Synonyme

CHEMBL475954SCHEMBL29568257IDTKYULNNHHWBS-OQOFIJTASA-M

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