12beta-Hydroxy-5beta-cholan-24-oic Acid

Base Information

• Chemical Name: 12beta-Hydroxy-5beta-cholan-24-oic Acid
• CAS No.: 15173-23-6
• Molecular Formula: C₂₄H₄₀O₃
• Molecular Weight: 376.58
• DSSTox Substance ID: DTXSID701288246
• Nikkaji Number: J363.675E
• Wikidata: Q63398243
• Metabolomics Workbench ID: 36258
• Mol file: 15173-23-6.mol

Synonyms:12beta-Hydroxy-5beta-cholan-24-oic Acid;15173-23-6;12beta-Hydroxy-5beta-cholanoic acid;(4R)-4-[(5S,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;12b-Hydroxy-5b-cholanoate;12b-Hydroxy-5b-cholanic acid;12b-Hydroxy-5b-cholanoic acid;SCHEMBL23781673;12beta-Hydroxy-5beta-cholanoate;12b-hydroxy-5b-Cholan-24-oate;DTXSID701288246;LMST04010016;12b-hydroxy-5b-Cholan-24-oic acid;12-hydroxy-(5b,12b)-Cholan-24-oate;12-hydroxy-(5b,12b)-Cholan-24-oic acid;(5beta,12beta)-12-Hydroxycholan-24-oic acid;Q63398243

Chemical Property of 12beta-Hydroxy-5beta-cholan-24-oic Acid

Chemical Property:

• Vapor Pressure: 1.38E-12mmHg at 25°C
• Refractive Index: 1.528
• Boiling Point: 511.1°Cat760mmHg
• PKA: 4.76±0.10(Predicted)
• Flash Point: 277°C
• PSA: 57.53000
• Density: 1.073g/cm³
• LogP: 5.50710
• XLogP3: 6.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 376.29774513
• Heavy Atom Count: 27
• Complexity: 574

Purity/Quality:

99%min ^*data from raw suppliers

12β-Hydroxy-5β-cholan-24-oicAcid ^*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(CC3C2CCC4C3(CCCC4)C)O)C
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)O)C
• Uses: 12β-Hydroxy-5β-cholan-24-oic Acid is a bile acid.

Technology Process of 12beta-Hydroxy-5beta-cholan-24-oic Acid

There total 4 articles about 12beta-Hydroxy-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:

12β-acetoxy-3-oxo-5β-cholan-24-oic acid methyl ester (107329-64-6) → 12β-hydroxy-5β-cholanoic acid-(24) (15173-23-6)

Guidance literature:

With sodium ethanolate; hydrazine hydrate; at 180 ℃;

DOI:10.1007/BF03018966

Reference yield:

12-keto-5β-cholan-24-oic acid methyl ester (1173-30-4) → 12β-hydroxy-5β-cholanoic acid-(24) (15173-23-6)

Guidance literature:

With methanol; nickel; Behandlung des Reaktionsprodukts mit heisser wss.-methanol. Kalilauge;

DOI:10.1007/BF03018966

Reference yield:

→ 12α-Hydroxy-cholansaeure (15152-40-6,15173-22-5,15173-23-6,30627-80-6,77059-18-8,106862-78-6)

Guidance literature:

12-Oxo-cholansaeure, Li in fl.NH3+Propanol od. Na in Propanol;

upstream raw materials:

12-keto-5β-cholan-24-oic acid methyl ester

12β-acetoxy-3-oxo-5β-cholan-24-oic acid methyl ester