Obeticholic Acid
(4R)-4-[(3R,5S,6R,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
Also Known As: Obeticholic acid|6-Ethylchenodeoxycholic acid|Ocaliva|6-ECDCA|Obetichloic acid|INT-747|6-Ethyl-CDCA|acido obeticolico|ObeticholicAcid|Obticholic acid|acide obeticholique|1osv|6ECDCA|acidum obeticholicum|Ocaliva (TN)|INT747|6alpha-Ethyl-chenodeoxycholic acid|6-Et CDCA|Obeticholic acid [USAN]|DSP-1747|INT 747|6alpha-ethylchenodeoxycholic acid|6-ethyl chenodeoxycholic acid|DSP1747|Obeticholic acid [USAN:INN]|6-Ethylchenodeoxycholic aicd|6-ECDCA; Obeticholic acid|OBETICHOLIC ACID [MI]|6-alpha-ethylchenodeoxycholic acid|6-ETHYL-CHENODEOXYCHOLIC ACID|Obeticholic acid (INT-747)|OBETICHOLIC ACID [INN]|OBETICHOLIC ACID [JAN]|GTPL3435|Obeticholic acid (INT-747)?
| Molecular Formula | C26H44O4 |
|---|---|
| Molecular Weight | 420.32397 g/mol |
| LogP | 5.7 |
| Topological Polar Surface Area | 77.8 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 420.32397 |
| Monoisotopic Mass | 420.32397 |
| Heavy Atoms | 30 |
| Complexity | 649.0 |
Chemical Identifiers
| CAS Number | 4598-46-3 |
|---|---|
| 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 |
| InChIKey | ZXERDUOLZKYMJM-ZWECCWDJSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Obeticholic Acid (CAS 4598-46-3), with molecular formula C26H44O4 and molecular weight 420.32397 g/mol. IUPAC: (4R)-4-[(3R,5S,6R,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.
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