CAS 71837-87-1

Cholan-24-oic acid, 7-(acetyloxy)-3-hydroxy-12-oxo-, methyl ester, (3α,5β,7α)-

Description:

Cholan-24-oic acid, 7-(acetyloxy)-3-hydroxy-12-oxo-, methyl ester, with the CAS number 71837-87-1, is a steroid derivative characterized by its complex structure that includes a cholanic acid backbone. This compound features several functional groups, including an acetoxy group and a methyl ester, which contribute to its chemical reactivity and biological activity. The presence of hydroxyl and keto groups indicates potential for hydrogen bonding and reactivity in various chemical environments. This compound is typically studied for its potential applications in biochemistry and pharmacology, particularly in relation to steroid metabolism and the synthesis of bioactive molecules. Its stereochemistry, denoted by the (3α,5β,7α) configuration, suggests specific spatial arrangements that can influence its interaction with biological targets. Overall, cholan-24-oic acid derivatives are of interest in medicinal chemistry due to their roles in hormone synthesis and regulation, as well as their potential therapeutic applications.

Formula: C₂₇H₄₂O₆

InChI: InChI=1S/C27H42O6/c1-15(6-9-24(31)32-5)19-7-8-20-25-21(14-23(30)27(19,20)4)26(3)11-10-18(29)12-17(26)13-22(25)33-16(2)28/h15,17-22,25,29H,6-14H2,1-5H3/t15-,17+,18-,19-,20+,21+,22-,25+,26+,27-/m1/s1

InChI key: InChIKey=MWUBEKFSCVGPKW-OYYDADKJSA-N

SMILES: O(C(C)=O)[C@H]1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCC(OC)=O)C)(CC3)[H])C(=O)C[C@@]2([C@]4(C)[C@](C1)(C[C@H](O)CC4)[H])[H])[H])[H]

Synonyms:

• 5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, 7-acetate
• Cholan-24-oic acid, 7-(acetyloxy)-3-hydroxy-12-oxo-, methyl ester, (3α,5β,7α)-
• Methyl (3alpha,5beta,7alpha)-7-acetoxy-3-hydroxy-12-oxocholan-24-oate
• Methyl (3Α,5Β,7Α)-7-(Acetyloxy)-3-Hydroxy-12-Oxocholan-24-Oate