3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid

Base Information

• Chemical Name: 3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid
• CAS No.: 71883-64-2
• Molecular Formula: C24H40 O5
• Molecular Weight: 408.579
• DSSTox Substance ID: DTXSID101226284
• Nikkaji Number: J363.682H
• Wikidata: Q27104345
• Metabolomics Workbench ID: 36326
• Mol file: 71883-64-2.mol

Synonyms:Lagocholic acid;3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid;71883-64-2;3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid;3a,7a,12b-Trihydroxy-5b-cholanoic acid;105227-32-5;3alpha,7alpha,12beta-Trihydroxy-5beta-cholanoic acid;(3a,5b,7a,12b)-3,7,12-trihydroxy-Cholan-24-oic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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-Hydroxyisocholate;12b-Hydroxyisocholic acid;SCHEMBL20714908;CHEBI:36240;DTXSID101226284;3a,7a,12b-Trihydroxy-5b-cholanate;LMST04010085;3a,7a,12b-Trihydroxy-5b-cholanoate;3a,7a,12b-Trihydroxy-5b-cholanic acid;Q27104345;(3alpha,5beta,7alpha,12beta)-3,7,12-Trihydroxycholan-24-oic acid;(3alpha,5alpha,7alpha,12beta)-3,7,12-Trihydroxycholan-24-oic Acid;"(R)-4-((3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid"

Chemical Property of 3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid

Chemical Property:

• PSA: 97.99000
• LogP: 3.44870
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 408.28757437
• Heavy Atom Count: 29
• Complexity: 637

Purity/Quality:

99%min ^*data from raw suppliers

12β-HydroxyisocholicAcid ^*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(CC3C2C(CC4C3(CCC(C4)O)C)O)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]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C