Obeticholic Acid Impurity 39

cas: 863239-59-2 — see every product listed under this CAS number, including other names

Obeticholic Acid Impurity 39 (CAS 863239-59-2) is a chemical reagent available from Chemat. Available pack sizes: on request. Offered by: Chemat Brand.

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catalog numberRM-O022039
cas863239-59-2
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Structural formula: {0} (CAS {1})

Methyl (4R)-4-[(3R,5R,6Z,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CAS 863239-59-2) is a chemical compound with the molecular formula C27H42O4 and a molecular weight of 430.6 g/mol. IUPAC name: methyl (4R)-4-[(3R,5R,6Z,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate. InChIKey: SXDZXAFUWCERDJ-CXHHNCLUSA-N.

Identity
Molecular formulaC27H42O4
Molecular weight430.6 g/mol
IUPAC namemethyl (4R)-4-[(3R,5R,6Z,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
InChIKeySXDZXAFUWCERDJ-CXHHNCLUSA-N
SMILESC/C=C\1/[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1=O)CC[C@@H]4[C@H](C)CCC(=O)OC)C)C)O

Computed by PubChem (NCBI)

Synonyms: SXDZXAFUWCERDJ-CXHHNCLUSA-N, (6Z)-3|A-Hydroxy-6-ethyliden-7-oxo-5y-cholan-24-oic acid methyl ester, Methyl (6Z)-6-ethylidene-3alpha-hydroxy-7-oxo-5beta-cholan-24-oate, Z-3alpha-hydroxy-6-ethylidene-7-keto-5beta-cholan-24-oic acid methyl ester
Isomers (same molecular formula)
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one C27H42O4
methyl (4R)-4-[(3R,5R,8S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate C27H42O4
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol C27H42O4
(2R,6R)-6-[(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]-2-methylheptanoic acid C27H42O4
(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,16-diol C27H42O4
(6R)-6-[(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]-2-hydroxy-2-methylheptan-4-one C27H42O4
(2R,6R)-6-[(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]-2-methylheptanoic acid C27H42O4
(6R)-6-[(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]-2-methylheptanoic acid C27H42O4
methyl (4R)-4-[(5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]pentanoate C27H42O4
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one C27H42O4
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;hydrate C27H42O4
(6R)-6-[(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]-2-methylheptanoic acid C27H42O4

Also listed as

Methyl (3α,5β)-6-ethylidene-3-hydroxy-7-oxo-cholan-24-oate Biosynth CAS 863239-59-2