Sodium (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-Oate
[CAS# 32500-01-9]

Identification

• Name: Sodium (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-Oate
• Synonyms: (4R)-4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid, sodium salt
• Molecular Formula: C₂₄H₃₉NaO₅
• Molecular Weight: 430.55
• CAS Registry Number: 32500-01-9
• SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.[Na+]
• 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);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1
• InChIKey: NRHMKIHPTBHXPF-TUJRSCDTSA-M

References

• (1): M. C. Wahle and S. R. Byrn. Sodium Cholate Methanolate and Sodium Cholate 2-Propanolate, Acta Cryst. (1996). C52, 2495-2499