Obeticholic acid I

Base Information

• Chemical Name: Obeticholic acid I
• CAS No.: 915038-27-6
• Molecular Formula: C26H44O4
• Molecular Weight: 420.6
• UNII: GZ4XQ0OBZ4
• Metabolomics Workbench ID: 199263
• Mol file: 915038-27-6.mol

Synonyms:915038-27-6;Obeticholic acid I;GZ4XQ0OBZ4;Obeticholic acid Impurity 03;6-epi-Obeticholic Acid;UNII-GZ4XQ0OBZ4;(4R)-4-[(3R,5S,6S,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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;(3alpha,5beta,6beta,7alpha)-6-Ethyl-3,7-dihydroxycholan-24-oic acid;Cholan-24-oic acid, 6-ethyl-3,7-dihydroxy-, (3alpha,5beta,6beta,7alpha)-;(3|A,5|A,6|A,7|A)-6-Ethyl-3,7-dihydroxycholan-24-oic acid;SCHEMBL2294072;E80532;A900455;(3.ALPHA.,5.BETA.,6.BETA.,7.ALPHA.)-6-ETHYL-3,7-DIHYDROXYCHOLAN-24-OIC ACID;(R)-4-((3r,5s,6s,7r,10s,13r)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-hexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoic acid;CHOLAN-24-OIC ACID, 6-ETHYL-3,7-DIHYDROXY-, (3.ALPHA.,5.BETA.,6.BETA.,7.ALPHA.)-

Chemical Property of Obeticholic acid I

Chemical Property:

• PKA: 4.76±0.10(Predicted)
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 420.32395988
• Heavy Atom Count: 30
• Complexity: 649

Purity/Quality:

97% ^*data from raw suppliers

6-epi-ObeticholicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O
• Isomeric SMILES: CC[C@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
• Uses: 6-epi-Obeticholic Acid is obtained from Nutriacholic Acid Methyl Ester (N925555) which is the methyl ester of Nutriacholic Acid (N925550), a derivative of Lithocholic Acid (L469180). The Lithocholic Acid (L469180) is a cholic acid derivative as TGR5 modulator. Impurity in the synthesis of Obeticholic Acid (E899810).

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