12a-Deoxycholic Acid Methyl Ester 3a-Benzoate

cas: 5969-28-8 — see every product listed under this CAS number, including other names

12a-Deoxycholic Acid Methyl Ester 3a-Benzoate (CAS 5969-28-8) is a chemical reagent available from Chemat. Available pack sizes: 250mg. Offered by: TRC.

brandTRC
catalog numberTRC-D232678-250MG
cas5969-28-8
size250mg
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Structural formula: {0} (CAS {1})

[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CAS 5969-28-8) is a chemical compound with the molecular formula C32H46O5 and a molecular weight of 510.7 g/mol. IUPAC name: [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate. InChIKey: WODXMQWAKLTMLB-PDORAURZSA-N.

Identity
Molecular formulaC32H46O5
Molecular weight510.7 g/mol
IUPAC name[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
InChIKeyWODXMQWAKLTMLB-PDORAURZSA-N
SMILESC[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C5=CC=CC=C5)C)O)C

Computed by PubChem (NCBI)

Synonyms: 12a-Deoxycholic Acid Methyl Ester 3a-Benzoate, 12Alpha-Deoxycholic Acid Methyl Ester 3Alpha-Benzoate, (3a,5ss,12a)-3-(Benzoyloxy)-12-hydroxy-cholan-24-oic Acid Methyl Ester
Isomers (same molecular formula)
ethyl (E)-3-[1-[(E,1R,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]prop-2-enoate C32H46O5
methyl (4aS,6aR,6bS,11Z,12aS,14aR,14bR)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate C32H46O5
(E,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid C32H46O5
2-[2,4-dimethyl-5-[(5E,7E,11Z,13E)-4,6,10,12-tetramethyl-14-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-3-oxotetradeca-5,7,11,13-tetraen-2-yl]oxolan-2-yl]acetaldehyde C32H46O5

Also listed as

12Alpha-Deoxycholic Acid Methyl Ester 3Alpha-Benzoate TRC CAS 5969-28-8