Nutriacholic Acid Methyl Ester

cas: 10538-59-7 — see every product listed under this CAS number, including other names

Nutriacholic Acid Methyl Ester (CAS 10538-59-7) is a chemical reagent available from Chemat. Available pack sizes: 1g, 2,5g, 5g. Offered by: TRC.

brandTRC
catalog numberTRC-N925555-1G
cas10538-59-7
size1g
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Structural formula: {0} (CAS {1})

Methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CAS 10538-59-7) is a chemical compound with the molecular formula C25H40O4 and a molecular weight of 404.6 g/mol. IUPAC name: methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate. InChIKey: FNBYYFMYNRYPPC-YLOOLPOOSA-N.

Identity
Molecular formulaC25H40O4
Molecular weight404.6 g/mol
IUPAC namemethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
InChIKeyFNBYYFMYNRYPPC-YLOOLPOOSA-N
SMILESC[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C

Computed by PubChem (NCBI)

Synonyms: 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester, Nutriacholic Acid Methyl Ester, 7-ketolithocholic Methyl ester, Methyl 3alpha-hydroxy-7-oxo-5beta-cholan-24-oate, 3alpha-Hydroxy-7-oxo-5beta-cholanic Acid Methyl Ester, Obeticholic Acid Impurity R, FNBYYFMYNRYPPC-YLOOLPOOSA-N, methyl 7-ketolithocholate, Cholan-24-oic acid, 3-hydroxy-7-oxo-, methyl ester, (3a,5b)-, 7-oxolithocholic acid methyl ester
Isomers (same molecular formula)
methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate C25H40O4
methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate C25H40O4
methyl (4R)-4-[(3R,5R,8S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate C25H40O4
methyl (4R)-4-[(3R,5R,8S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate C25H40O4
methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate C25H40O4
methyl (4S)-4-[(5R,10S,12R,13R,14R,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate C25H40O4
[(3R,5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate C25H40O4
[(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate C25H40O4
18-oxo-18-phenylmethoxyoctadecanoic acid C25H40O4

Also listed as

Methyl 7-keto-3a-hydroxy-5b-cholanoate Biosynth CAS 10538-59-7
Obeticholic Acid Impurity 34 Chemat Brand CAS 10538-59-7
Methyl 3α-hydroxy-7-oxo-5β-cholan-24-oate, 98%, 98% Chemat CAS 10538-59-7