(3Alpha,5Beta,7Alpha,12Alpha)-3,7,12-Trihydroxycholan-2,2,3,4,4-d5-24-oic Acid Methyl Ester

cas: 52886-39-2 — see every product listed under this CAS number, including other names

(3Alpha,5Beta,7Alpha,12Alpha)-3,7,12-Trihydroxycholan-2,2,3,4,4-d5-24-oic Acid Methyl Ester (CAS 52886-39-2) is a chemical reagent available from Chemat. Available pack sizes: 1mg, 2,5mg, 5mg. Offered by: TRC.

brandTRC
catalog numberTRC-M294477-1MG
cas52886-39-2
size1mg
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Structural formula: {0} (CAS {1})

Methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3,7,12-trihydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CAS 52886-39-2) is a chemical compound with the molecular formula C25H42O5 and a molecular weight of 427.6 g/mol. IUPAC name: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3,7,12-trihydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate. InChIKey: DLYVTEULDNMQAR-SNXNNRLESA-N.

Identity
Molecular formulaC25H42O5
Molecular weight427.6 g/mol
IUPAC namemethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3,7,12-trihydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
InChIKeyDLYVTEULDNMQAR-SNXNNRLESA-N
SMILES[2H][C@]1(C(C[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H](C[C@@H]2C1([2H])[2H])O)CC[C@@H]4[C@H](C)CCC(=O)OC)C)O)C)([2H])[2H])O

Computed by PubChem (NCBI)

Synonyms: (3a,5b,7a,12a)-3,7,12-Trihydroxycholan-2,2,3,4,4-d5-24-oic Acid Methyl Ester
Related forms of this compound
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate C25H42O5
Isomers (same molecular formula)
octadecyl 3,4,5-trihydroxybenzoate C25H42O5
2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid C25H42O5
(4R)-4-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-7,10,13-trimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid C25H42O5
(5R)-5-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid C25H42O5
[(1S,3S,4aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate C25H42O5

Also listed as

Methyl cholate-d5 MedChemExpress CAS 52886-39-2