(R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, 95%

cas: 81-23-2 — see every product listed under this CAS number, including other names

(R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, 95% (CAS 81-23-2) is a chemical reagent available from Chemat. Available pack sizes: 1g, 5g, 25g, 100g, 500g. Offered by: BLDpharm.

• 2D
• 3D

3,7,12-trioxo-5beta-cholanic acid is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has a role as a gastrointestinal drug. It is a 3-oxo-5beta-steroid, an oxo-5beta-cholanic acid, a 7-oxo steroid and a 12-oxo steroid. It is a conjugate acid of a 3,7,12-trioxo-5beta-cholan-24-oate.

Source: ChEBI

Identity

Molecular formula	C24H34O5
Molecular weight	402.5 g/mol
IUPAC name	(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
InChIKey	OHXPGWPVLFPUSM-KLRNGDHRSA-N
SMILES	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C

Computed by PubChem (NCBI)

Synonyms: dehydrocholic acid, Decholin, Dilabil, Procholon, Ketocholanic acid, Triketocholanic acid, 3,7,12-Trioxocholanic acid, 3,7,12-Triketocholanic acid, 3,7,12-Trioxo-5beta-cholan-24-oic acid, 3,7,12-Triketo-5beta-cholanoic acid

Isomers (same molecular formula)

[(1R,6S,8R,9S,10R,13S,14S,17R)-17-acetyl-1-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate C₂₄H₃₄O₅

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate C₂₄H₃₄O₅

[(2S,6S,8R,9S,10R,13S,14S,17R)-17-acetyl-2-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate C₂₄H₃₄O₅

[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate C₂₄H₃₄O₅

[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate C₂₄H₃₄O₅

[(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate C₂₄H₃₄O₅

[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate C₂₄H₃₄O₅

[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate C₂₄H₃₄O₅

(13S,17R)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol C₂₄H₃₄O₅

(8S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol C₂₄H₃₄O₅

[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-methylidene-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate C₂₄H₃₄O₅

(4R,6'R,8'R,9'S,10'R,13'S,14'S)-6'-hydroxy-2,2,10',13'-tetramethylspiro[1,3-dioxane-4,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',5-dione C₂₄H₃₄O₅