6,7-Diketolithocholic Acid

cas: 1643669-23-1 — see every product listed under this CAS number, including other names

6,7-Diketolithocholic Acid (CAS 1643669-23-1) is a chemical reagent available from Chemat. Available pack sizes: 50mg. Offered by: TRC.

brandTRC
catalog numberTRC-D373830-50MG
cas1643669-23-1
size50mg
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Structural formula: {0} (CAS {1})

6,7-diketolithocholic acid is an oxo-5beta-cholanic acid.

Source: ChEBI

Identity
Molecular formulaC24H36O5
Molecular weight404.5 g/mol
IUPAC name(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
InChIKeyFRIRHJVKXFYECW-ZTERCDMUSA-N
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C(=O)[C@H]4[C@@]3(CC[C@H](C4)O)C)C

Computed by PubChem (NCBI)

Synonyms: 6,7-Diketolithocholic acid, 3alpha-hydroxy-6,7-dioxo-5beta-cholan-24-oic acid, 6,7-Diketo-LCA, 6,7-Dioxolithocholic acid, orb2695101, 6,7-Dioxolithocholic acid; 6,7-diketoLCA
Isomers (same molecular formula)
[(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate C24H36O5
[(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] (2R)-2-methylbutanoate C24H36O5
methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate C24H36O5
(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid C24H36O5
[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate C24H36O5
[(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] (2S)-2-(trideuteriomethyl)butanoate C24H36O5
(4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-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 C24H36O5
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate C24H36O5
(4R)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-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 C24H36O5
[(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] (2S)-2-methylbutanoate C24H36O5
[(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] (2R)-2-(trideuteriomethyl)butanoate C24H36O5
[2-[(5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate C24H36O5

Also listed as

6,7-Diketolithocholic acid, 99.78% MedChemExpress CAS 1643669-23-1