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

Base Information

• Chemical Name: 3beta,12alpha-Dihydroxy-5beta-cholan-24-oic Acid
• CAS No.: 570-63-8
• Molecular Formula: C₂₄H₄₀O₄
• Molecular Weight: 392.579
• UNII: XRK5CBU04Y
• DSSTox Substance ID: DTXSID701297449
• Nikkaji Number: J363.676C
• Wikidata: Q27160050
• Metabolomics Workbench ID: 36284
• ChEMBL ID: CHEMBL412516
• Mol file: 570-63-8.mol

Synonyms:570-63-8;3-Epideoxycholic acid;3beta,12alpha-Dihydroxy-5beta-cholan-24-oic Acid;CCRIS 3994;3beta-deoxycholic acid;3beta, 12alpha-Dihydroxy-5beta-cholanoic acid;XRK5CBU04Y;3beta,12alpha-Dihydroxy-5beta-cholanoic acid;CHEBI:88098;(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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;(3beta,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid;3b,12a-dihydroxy-5b-cholanoic acid;3b-Deoxycholate;3-Epideoxycholate;5beta-ChoA;3b-Deoxycholic acid;UNII-XRK5CBU04Y;3b,12a-Dihydroxycholanoate;CHEMBL412516;3b,12a-Dihydroxycholanoic acid;3b,12a-Dihydroxy-5b-cholanate;5b-Cholanic acid-3b,12a-diol;SCHEMBL15049564;3b,12a-Dihydroxy-5b-cholanoate;3.BETA.-DEOXYCHOLIC ACID;DTXSID701297449;3b,12a-Dihydroxy-5b-cholanic acid;LMST04010042;3b,12a-Dihydroxy-5b-cholan-24-oate;3beta,12alpha-Dihydroxy-5beta-cholanoate;3b,12a-Dihydroxy-5b-cholan-24-oic acid;LS-188153;C20865;Q27160050;5.BETA.-CHOLANIC ACID-3.BETA.,12.ALPHA.-DIOL;5.BETA.-CHOLAN-24-OIC ACID, 3.BETA.,12.ALPHA.-DIHYDROXY-;(3.BETA.,5.BETA.,12.ALPHA.)-3,12-DIHYDROXYCHOLAN-24-OIC ACID;CHOLAN-24-OIC ACID, 3,12-DIHYDROXY-, (3.BETA.,5.BETA.,12.ALPHA.)-

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

Chemical Property:

• Vapor Pressure: 2.98E-14mmHg at 25°C
• Boiling Point: 547.1°Cat760mmHg
• Flash Point: 298.8°C
• PSA: 77.76000
• Density: 1.128g/cm³
• LogP: 4.47790
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 392.29265975
• Heavy Atom Count: 28
• Complexity: 605

Purity/Quality:

≥95% ^*data from raw suppliers

5-BETA-CHOLANIC ACID-3-BETA,12-ALPHA-DIOL 95.00% ^*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(CCC(C4)O)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(CC[C@@H](C4)O)C)O)C