7,12-Dioxo-5beta-cholan-24-oic Acid

Base Information

• Chemical Name: 7,12-Dioxo-5beta-cholan-24-oic Acid
• CAS No.: 21059-35-8
• Molecular Formula: C24H36O4
• Molecular Weight: 388.547
• DSSTox Substance ID: DTXSID001347047
• Nikkaji Number: J145.351C
• Wikidata: Q63395585
• Metabolomics Workbench ID: 36381
• Mol file: 21059-35-8.mol

Synonyms:7,12-Dioxo-5beta-cholan-24-oic Acid;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;21059-35-8;LMST04010140;SCHEMBL21023361;CHEBI:166721;WHQYZHCEDYYAAN-CFXISUNGSA-N;DTXSID001347047;7,12-diketo-5beta-cholanoic acid;7,12-Dioxocholan-24-oic acid #;7,12-Dioxo-5b-cholan-24-oic acid;5.beta.-Cholan-24-oic acid, 7,12-dioxo-;Cholan-24-oic acid, 7,12-dioxo-, (5.beta.)-;Q63395585

Chemical Property of 7,12-Dioxo-5beta-cholan-24-oic Acid

Chemical Property:

• Melting Point: 180 - 182.5 °C (hexane)
• PSA: 71.44000
• LogP: 4.89430
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 388.26135963
• Heavy Atom Count: 28
• Complexity: 684

Purity/Quality:

95%-98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCCC4)C)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]2C(=O)C[C@H]4[C@@]3(CCCC4)C)C

Technology Process of 7,12-Dioxo-5beta-cholan-24-oic Acid

There total 1 articles about 7,12-Dioxo-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:

dehydrocholic acid (81-23-2) → cholanic acid (25312-65-6) + 7,12-dioxo-5β-cholan-24-oic acid (21059-35-8)

Guidance literature:

With hydrogenchloride; amalgamated zinc; acetic acid;

Reference yield:

7,12-dioxo-5β-cholan-24-oic acid (21059-35-8) → 3-deoxycholic acid (566-17-6)

Guidance literature:

With acetic acid; platinum; at 90 - 100 ℃; Hydrogenation;

Reference yield:

7,12-dioxo-5β-cholan-24-oic acid (21059-35-8) + acetic acid (64-19-7,77671-22-8) → 3-deoxycholic acid (566-17-6)

Guidance literature:

at 50 - 90 ℃; Hydrogenation;

upstream raw materials:

dehydrocholic acid

Downstream raw materials:

3-deoxycholic acid