C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@]3(C)CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na+]

Name: sodium deoxycholate

IUPAC: sodium (4R)-4-[(3R,5R,8R,9R,10S,12S,13R,14S,17R)-3,12-dihydroxy-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@]3(C)CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na+]

Canonical SMILES: CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2(CCC4C3(CCC(C4)O)C)C)O)C.[Na+]

Summenformel: C25H41NaO4

Molare Masse: 428.60

InChIKey: GINMBRDLWKEKBL-NNRQDBDVSA-M

InChI:

InChI=1S/C25H42O4.Na/c1-15(5-8-22(28)29)18-6-7-19-24(3)11-9-16-13-17(26)10-12-23(16,2)20(24)14-21(27)25(18,19)4;/h15-21,26-27H,5-14H2,1-4H3,(H,28,29);/q;+1/p-1/t15-,16-,17-,18-,19+,20-,21+,23+,24+,25-;/m1./s1

PubChem CID: 44582061 →

Synonyme

CHEMBL514674SCHEMBL29369240GINMBRDLWKEKBL-NNRQDBDVSA-M

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