3alpha,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic Acid

Base Information

Chemical Name:3alpha,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic Acid
CAS No.:81873-91-8
Molecular Formula:C24H38 O5
Molecular Weight:406.563
Hs Code.:
European Community (EC) Number:814-346-2
DSSTox Substance ID:DTXSID001234581
Nikkaji Number:J23.715I
Metabolomics Workbench ID:36418
ChEMBL ID:CHEMBL3392007
Mol file:81873-91-8.mol

Synonyms:81873-91-8;3alpha,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic Acid;12-ketoursodeoxycholic acid;12-Oxo-ursodeoxycholic acid;(4R)-4-[(3R,5S,7S,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]pentanoic acid;Cholan-24-oic acid, 3,7-dihydroxy-12-oxo-, (3alpha,5beta,7beta)-;12-keto-UDCA;12-oxo-UDCA;12-oxoursodeoxycholic acid;SCHEMBL8659794;CHEMBL3392007;CHEBI:138401;DTXSID001234581;LMST04010177;SF-482;3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid;3alpha,7beta-dihydroxy-12-oxo-5beta-cholanoic acid

Suppliers and Price of 3alpha,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic Acid

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

TRC
12-KetoursodeoxycholicAcid
1mg
$ 185.00

Total 8 raw suppliers

Chemical Property of 3alpha,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic Acid

Chemical Property:

Vapor Pressure:5.08E-16mmHg at 25°C
Boiling Point:583°C at 760 mmHg
Flash Point:320.4°C
PSA：94.83000
Density:1.18g/cm³
LogP:3.65690
Storage Temp.:-20°C Freezer, Under inert atmosphere
Solubility.:Chloroform (Slightly, Heated, Sonicated), DMSO (Sparingly), Ethanol (Slightly, S
XLogP3:3.3
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:406.27192431
Heavy Atom Count:29
Complexity:676

Purity/Quality:

99.9% ^*data from raw suppliers

12-KetoursodeoxycholicAcid ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(CC4C3(CCC(C4)O)C)O)C
Isomeric SMILES:C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
Uses 12-Ketoursodeoxycholic Acid is an impurity of Ursodeoxycholic Acid (U850000), which is used as an anticholelithogenic.

Technology Process of 3alpha,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic Acid

There total 7 articles about 3alpha,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic Acid 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:

: 434-13-9
Lithocholic acid

: 474-25-9
chenodeoxycholic acid

: 128-13-2
ursodeoxycholic acid

: 2955-27-3
ursocholic acid

: 81873-91-8
3α,7β-dihydroxy-12-oxo-5β-cholane-24-oic acid

Guidance literature:: With Pseudonocardia alni VKM Ac-901; In methanol; aq. phosphate buffer; pH=7; Microbiological reaction;
DOI:10.1016/j.steroids.2012.12.010

Reference yield:

: 434-13-9
Lithocholic acid

: 81-25-4
cholic acid

: 474-25-9
chenodeoxycholic acid

: 2955-27-3
ursocholic acid

: 81873-91-8
3α,7β-dihydroxy-12-oxo-5β-cholane-24-oic acid

Guidance literature:: With Streptomyces hydroscopicus VKM Ac-831; In methanol; aq. phosphate buffer; pH=7; Microbiological reaction;
DOI:10.1016/j.steroids.2012.12.010

Reference yield:

: 911-40-0
7-ketodeoxycholic acid

: 81873-91-8
3α,7β-dihydroxy-12-oxo-5β-cholane-24-oic acid

Guidance literature:: Multi-step reaction with 2 steps

1: sodium / propan-1-ol / 3 h / Reflux

2: 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione / tert-butyl alcohol / 1 h / Reflux

With sodium; 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In propan-1-ol; tert-butyl alcohol;
DOI:10.1016/j.steroids.2011.07.009