5β-Cholanic acid-3,6-dione

cas: 6868-73-1 — see every product listed under this CAS number, including other names

5β-Cholanic acid-3,6-dione (CAS 6868-73-1) is a chemical reagent available from Chemat. Available pack sizes: Get quote. Offered by: MedChemExpress.

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Structural formula: {0} (CAS {1})

3,6-Diketocholanic acid is a bile acid.

Source: ChEBI

Identity
Molecular formulaC24H36O4
Molecular weight388.5 g/mol
IUPAC name(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
InChIKeyAWINBLVINXVKTE-FSILYXOFSA-N
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@H]4[C@@]3(CCC(=O)C4)C)C

Computed by PubChem (NCBI)

Synonyms: 3,6-dioxocholan-24-oic acid, (5beta)-3,6-Dioxocholan-24-oic acid, 3,6-Dioxo-5beta-cholan-24-oic Acid, 3,6-Diketo-CA, Cholan-24-oic acid, 3,6-dioxo-, (5beta)-, 3,6-Dioxo-5b-cholan-24-oic acid
Related forms of this compound
(4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid C24H36O4
Isomers (same molecular formula)
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid C24H36O4
(1R,2R,4R,5R,10R,11S,14S,15S,16S,18S,19S)-5,15-dihydroxy-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-7-one C24H36O4
(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid C24H36O4
[(5S,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate C24H36O4
[(5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate C24H36O4
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid C24H36O4
(4R)-4-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid C24H36O4
[(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate C24H36O4
(1R,2R,4R,5R,7S,10R,11R,14S,15S,16S,18S,19R)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2',5,7-triol C24H36O4
7-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid C24H36O4
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid C24H36O4

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