12-Ketochenodeoxycholic acid
TL;DR: 12-Ketochenodeoxycholic acid (CAS 2458-08-4) is a chemical compound with molecular formula C24H38O5 and molecular weight 406.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Also Known As: 12-Ketochenodeoxycholic acid, 12-Oxochenodeoxycholic acid, 12-Oxocholic acid, 12-Ketocholic acid, 3,7-Dihydroxy-12-oxocholanoic acid
| Molecular Formula | C24H38O5 |
|---|---|
| Molecular Weight | 406.27 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 94.8 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 406.2719 |
| Heavy Atoms | 29 |
| Complexity | 676.0 |
Chemical Identifiers
| CAS Number | 2458-08-4 |
|---|---|
| SMILES | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C |
| InChIKey | MIHNUBCEFJLAGN-DMMBONCOSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
12-Ketochenodeoxycholic acid (CAS 2458-08-4), with molecular formula C24H38O5 and molecular weight 406.27 g/mol. IUPAC: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
Chemical Property Profile of 12-Ketochenodeoxycholic acid
Property Insights of 12-Ketochenodeoxycholic acid
The XLogP value of 3.3 indicates that 12-Ketochenodeoxycholic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 94.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 12-Ketochenodeoxycholic acid. Following Lipinski's Rule of Five, 12-Ketochenodeoxycholic acid has 3 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 12-Ketochenodeoxycholic acid?
The CAS number of 12-Ketochenodeoxycholic acid is 2458-08-4.
What is the molecular formula of 12-Ketochenodeoxycholic acid?
The molecular formula of 12-Ketochenodeoxycholic acid is C24H38O5.
What is the molecular weight of 12-Ketochenodeoxycholic acid?
The molecular weight of 12-Ketochenodeoxycholic acid is 406.27 g/mol.
Where can I buy 12-Ketochenodeoxycholic acid?
You can request a quote for 12-Ketochenodeoxycholic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 12-Ketochenodeoxycholic acid?
Yes, KEHONG BIO provides custom synthesis services for 12-Ketochenodeoxycholic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.