Methyl (3α,5β,6α)-3-(Acetyloxy)-6-bromo-7-oxo-cholan-24-oic Acid Ester

CAS: 10452-64-9

Ref. TR-M336148

Product Information

• Name: Methyl (3α,5β,6α)-3-(Acetyloxy)-6-bromo-7-oxo-cholan-24-oic Acid Ester
• Synonyms: Methyl 6α-bromo-3α-hydroxy-7-oxo-5β-cholanic Acid Ester Acetate
• Brand: TRC
• Description: Applications Methyl (3α,5β,6α)-3-(Acetyloxy)-6-bromo-7-oxo-cholan-24-oic Acid Ester is an intermediate used in the synthesis of ω-Muricholic Acid (M732760), which is used in the regulation of weight gain and lipid metabolism by bacterial bile acid modification in gut for the control of obesity and hypercholesterolemia.References Joyce, Susan A., et al.: Proc. Natl. Acad. Sci. USA, 111, 7421 (2014)

Chemical properties

• Molecular weight: 525.515
• Formula: C₂₇H₄₁BrO₅
• Color/Form: Neat
• InChI: InChI=1S/C27H41BrO5/c1-15(6-9-22(30)32-5)18-7-8-19-23-20(11-13-26(18,19)3)27(4)12-10-17(33-16(2)29)14-21(27)24(28)25(23)31/h15,17-21,23-24H,6-14H2,1-5H3/t15-,17-,18-,19+,20+,21+,23+,24-,26-,27-/m1/s1
• InChI key: InChIKey=QIEYNRSCBAKRLA-RMECXWGLSA-N
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](Br)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C