(R)-4-((3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
This compound is a steroidal carboxylic acid derivative featuring a 5β-cholanic acid framework. It possesses a 3α-hydroxyl group and a 6α-ethyl substituent, structurally analogous to the core modification in Obeticholic acid. A distinct 7-keto functionality differentiates this impurity, resulting from the oxidation of the C7 hydroxyl present in the parent drug. The molecule also contains the characteristic C24 carboxylic acid at the end of the side chain. Its specific application is as an HPLC reference standard for quantifying an oxidative impurity of Obeticholic acid.
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Molecular Formula
C26H42O4
Molecular Weight
418.6000
CAS Number
915038-26-5
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PubChem CID
67102585 ↗
IUPAC Name
(R)-4-((3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
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📝 Synonyms
915038-26-5; (R)-4-((3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid; (3alpha,5beta,6alpha)-6-Ethyl-3-hydroxy-7-oxocholan-24-oic acid; 5Q3EE9PB98; UNII-5Q3EE9PB98; (3
A,5
A,6
A)-6-Ethyl-3-hydroxy-7-oxocholan-24-oic acid; (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-Ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid; 3alpha-hydroxy-6alpha-ethyl-7-keto-5beta-cholan-24-oic acid; 3
A-hydroxy-6-ethyl-7-keto-5
A-cholan-24-oic acid; 3alpha-Hydroxy-6alpha-ethyl-7-keto-5beta-cholanic acid
🔬 Chemical Identifiers
C(C)[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]2CC[C@@]3([C@H](CC[C@H]3[C@@H]2C1=O)[C@@H](CCC(=O)O)C)C)C)O
InChI=1S/C26H42O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23,27H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,25-,26-/m1/s1
LHSZAKRHUYJKIU-CNFLPKCYSA-N
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