CAS 99102-72-4

Cholan-24-oic-2,2,4,4-d4 acid, 7-hydroxy-3-oxo-, (5β,7α)-

Description:

Cholan-24-oic-2,2,4,4-d4 acid, 7-hydroxy-3-oxo-, (5β,7α)-, with CAS number 99102-72-4, is a synthetic derivative of bile acids, specifically a modified form of cholanoic acid. This compound features deuterium labeling at specific positions, which is often utilized in research to trace metabolic pathways or to study the pharmacokinetics of bile acids. The presence of a hydroxyl group at the 7-position and a keto group at the 3-position contributes to its biochemical reactivity and potential interactions with biological systems. Its stereochemistry, indicated by the (5β,7α) configuration, suggests specific spatial arrangements that can influence its biological activity and interactions with receptors. This compound is primarily of interest in biochemical and pharmaceutical research, particularly in studies related to lipid metabolism, cholesterol regulation, and the development of therapeutic agents targeting bile acid pathways. As with many bile acid derivatives, it may exhibit unique solubility and stability characteristics, making it a valuable tool in various scientific investigations.

Formula: C₂₄H₃₄D₄O₄

InChI: InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1/i8D2,12D2

InChI key: InChIKey=KNVADAPHVNKTEP-VVEWKFGQSA-N

SMILES: C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](C[C@H]3O)(C(C(=O)C(C4)([2H])[2H])([2H])[2H])[H])(CC1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H]

Synonyms:

• Cholan-24-oic-2,2,4,4-d4 acid, 7-hydroxy-3-oxo-, (5β,7α)-