Methyl 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate

Base Information

Chemical Name:Methyl 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate
CAS No.:14772-99-7
Molecular Formula:C25H40 O5
Molecular Weight:420.59
Hs Code.:
European Community (EC) Number:238-839-1
Nikkaji Number:J141.987K
Mol file:14772-99-7.mol

Synonyms:14772-99-7;Methyl 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate;Methyl 3-oxoisodeoxycholate;EINECS 238-839-1;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;3-keto-cholic acid methyl ester;SCHEMBL11231852;C25H40O5;3-Oxo-7alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid methyl ester;5.beta.-Cholan-24-oic acid, 7.alpha.,12.alpha.-dihydroxy-3-oxo-, methyl ester;Cholan-24-oic acid, 7,12-dihydroxy-3-oxo-, methyl ester, (5.beta.,7.alpha.,12.alpha.)-

Suppliers and Price of Methyl 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 26 raw suppliers

Chemical Property of Methyl 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate

Chemical Property:

Melting Point:170 °C
Boiling Point:540.0±50.0 °C(Predicted)
PKA:14.66±0.70(Predicted)
Flash Point:175.1oC
PSA：83.83000
Density:1.137±0.06 g/cm3(Predicted)
LogP:3.74530
XLogP3:3.5
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:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

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

Technology Process of Methyl 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate

There total 11 articles about Methyl 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate 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: 98.0%

: 1448-36-8
methyl cholate

: 14772-99-7
3-oxo cholic acid methyl ester

Guidance literature:: With Ag₂CO₃ on Celite; In toluene; Reflux; Inert atmosphere;
DOI:10.1016/j.tetlet.2011.05.140

Reference yield: 61.0%

: 1448-36-8
methyl cholate

: 14772-99-7
3-oxo cholic acid methyl ester

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

: 25480-14-2
methyl 12α-hydroxy-3,7-dioxo-5β-cholan-24-oate

Guidance literature:: With dimethoxydioxirane*H₂O; In acetone; at 0 - 5 ℃; for 16h; 2 equiv. of reagent;
DOI:10.1016/S0040-4039(99)00834-5

Reference yield: 8.0%

: 111102-58-0
methyl 3-oxo-7α,12α-dihydroxy-1,4-choladienate

: 14772-99-7
3-oxo cholic acid methyl ester

: 14772-92-0
methyl 3-oxo-7α,12α-dihydroxy-5α-cholan-24-oate

Guidance literature:: With hydrogen; palladium on activated charcoal; In ethyl acetate; for 4h; under 735.5 Torr; Ambient temperature;
DOI:10.1016/0039-128X(89)90022-6