Methyl 7-ketocholate

Base Information

• Chemical Name: Methyl 7-ketocholate
• CAS No.: 10538-65-5
• Molecular Formula: C₂₅H₄₀O₅
• Molecular Weight: 420.59
• Hs Code.: 2918300090
• UNII: YZO7HX16N0
• DSSTox Substance ID: DTXSID00909483
• Nikkaji Number: J1.124.717B
• Wikidata: Q27294809
• Mol file: 10538-65-5.mol

Synonyms:10538-65-5;Methyl-7-keto-3a,12a-dihydroxy-5b-cholanoate;Methyl 7-ketocholate;(3alpha,5beta,12alpha)-3,12-Dihydroxy-7-oxocholan-24-oic acid methyl ester;YZO7HX16N0;methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-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;Methyl 3alpha,12alpha-dihydroxy-7-oxo-5beta-Cholan-24-oate;methyl (R)-4-((3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate;UNII-YZO7HX16N0;SCHEMBL6556842;DTXSID00909483;5beta-Cholan-24-oic acid, 3alpha,12alpha-dihydroxy-7-oxo-, methyl ester;AKOS016010031;DS-6095;CS-0016036;Methyl 3,12-dihydroxy-7-oxocholan-24-oate;S11672;A896016;Q27294809;Methyl-7-keto-3a pound not12a-dihydroxy-5b-cholanoate;(3|A,5|A,12|A)-3,12-Dihydroxy-7-oxocholan-24-oic acid methyl ester;METHYL-7-KETO-3.ALPHA.,12.ALPHA.-DIHYDROXY-5.BETA.-CHOLANOATE;(3.ALPHA.,5.BETA.,12.ALPHA.)-3,12-DIHYDROXY-7-OXOCHOLAN-24-OIC ACID METHYL ESTER;5.BETA.-CHOLAN-24-OIC ACID, 3.ALPHA.,12.ALPHA.-DIHYDROXY-7-OXO-, METHYL ESTER;5.BETA.-CHOLANIC ACID, 3.ALPHA.,12.ALPHA.-DIHYDROXY-7-OXO-, METHYL ESTER;CHOLAN-24-OIC ACID, 3,12-DIHYDROXY-7-OXO-, METHYL ESTER, (3.ALPHA.,5.BETA.,12.ALPHA.)-

Chemical Property of Methyl 7-ketocholate

Chemical Property:

• Melting Point: 152 °C (benzene)
• Boiling Point: 540.0±50.0 °C(Predicted)
• PKA: 14.70±0.70(Predicted)
• PSA: 83.83000
• Density: 1.137
• LogP: 3.74530
• Storage Temp.: 2-8°C
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 420.28757437
• Heavy Atom Count: 30
• Complexity: 691

Purity/Quality:

97% ^*data from raw suppliers

Methyl-7-keto-3a,12a-dihydroxy-5b-cholanoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(=O)CC4C3(CCC(C4)O)C)O)C
• Isomeric SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

Technology Process of Methyl 7-ketocholate

There total 14 articles about Methyl 7-ketocholate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

methanol (67-56-1) + 7-ketodeoxycholic acid (911-40-0) → methyl 3α,12α-dihydroxy-7-oxo-5β-cholate (15073-97-9,15180-34-4,81644-39-5,81644-40-8,10538-65-5)

Guidance literature:

With toluene-4-sulfonic acid; for 2h; Heating;

DOI:10.1016/j.tetlet.2011.10.108

Reference yield: 80.5%

methyl cholate (1448-36-8) → methyl 3α,12α-dihydroxy-7-oxo-5β-cholate (15073-97-9,15180-34-4,81644-39-5,81644-40-8,10538-65-5)

Guidance literature:

With N-Bromosuccinimide; In acetone; at 20 - 30 ℃; for 12h;

Reference yield: 71.0%

methanol (67-56-1) + cholic acid (81-25-4) → methyl 3α,12α-dihydroxy-7-oxo-5β-cholate (15073-97-9,15180-34-4,81644-39-5,81644-40-8,10538-65-5)

Guidance literature:

cholic acid; With N-Bromosuccinimide; sodium hydrogencarbonate;

methanol; With acetyl chloride;

DOI:10.1016/S0957-4166(00)00338-4

upstream raw materials:

methanol

7-ketodeoxycholic acid

methyl cholate

acetic acid

Downstream raw materials:

methyl 3α,12α-diacetyloxy-7α-hydroxy-5β-cholan-24-oate

3α,6β,7α,12α-tetrahydroxy-5β-cholan-24-oic acid

methyl 12α-acetoxy-3α,6α-dihydroxy-7-oxo-5β-cholanoate

methyl 12α-acetoxy-3α,6α,7α-trihydroxy-5β-cholanoate

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