Cholic Acid Impurity 31

cas: 14772-99-7 — see every product listed under this CAS number, including other names

Cholic Acid Impurity 31 (CAS 14772-99-7) is a chemical reagent available from Chemat. Available pack sizes: on request. Offered by: Chemat Brand.

brandChemat Brand
catalog numberULC5734
cas14772-99-7
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Structural formula: {0} (CAS {1})

Methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-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 (CAS 14772-99-7) is a chemical compound with the molecular formula C25H40O5 and a molecular weight of 420.6 g/mol. IUPAC name: methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-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. InChIKey: CIZOGAIBGCZRCL-PXOOZVEKSA-N.

Identity
Molecular formulaC25H40O5
Molecular weight420.6 g/mol
IUPAC namemethyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-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
InChIKeyCIZOGAIBGCZRCL-PXOOZVEKSA-N
SMILESC[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)O)C

Computed by PubChem (NCBI)

Synonyms: Methyl 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate, Methyl 3-Keto-7a,12a-dihydroxy-5b-cholanoate, Methyl 3-oxoisodeoxycholate, Allocholic Acid Impurity 1, 3-keto-cholic acid methyl ester, Methyl 3-Keto-7alpha,12alpha-dihydroxy-5beta-cholanoate
Related forms of this compound
methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-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 C25H40O5
Isomers (same molecular formula)
bis(2-ethylhexyl) 4-(hydroxymethyl)benzene-1,2-dicarboxylate C25H40O5
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate C25H40O5
methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-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 C25H40O5

Also listed as

Allocholic acid Impurity 1 Chemat Brand CAS 14772-99-7
Methyl 3-Keto-7alpha,12alpha-dihydroxy-5beta-cholanoate, >95% (HPLC) TRC CAS 14772-99-7
Methyl 3-Keto-7a,12a-dihydroxy-5b-cholanoate, >95% (HPLC) TRC CAS 14772-99-7