奥贝胆酸
TL;DR: 奥贝胆酸 (CAS 4598-46-3) is a chemical compound with molecular formula C26H44O4 and molecular weight 420.32 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
奥贝胆酸
(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
| Molecular Formula | C26H44O4 |
|---|---|
| Molecular Weight | 420.32 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 |
| 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
奥贝胆酸 (CAS 4598-46-3), with molecular formula C26H44O4 and molecular weight 420.32 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.
Chemical Property Profile of 奥贝胆酸
Property Insights of 奥贝胆酸
The XLogP value of 5.7 indicates that 奥贝胆酸 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 77.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 奥贝胆酸. Following Lipinski's Rule of Five, 奥贝胆酸 has 3 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 奥贝胆酸?
The CAS number of 奥贝胆酸 is 4598-46-3.
What is the molecular formula of 奥贝胆酸?
The molecular formula of 奥贝胆酸 is C26H44O4.
What is the molecular weight of 奥贝胆酸?
The molecular weight of 奥贝胆酸 is 420.32 g/mol.
Where can I buy 奥贝胆酸?
You can request a quote for 奥贝胆酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 奥贝胆酸?
Yes, KEHONG BIO provides custom synthesis services for 奥贝胆酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.