3,7-Dioxo-5beta-cholanoic acid
TL;DR: 3,7-Dioxo-5beta-cholanoic acid (CAS 859-97-2) is a chemical compound with molecular formula C24H36O4 and molecular weight 388.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Also Known As: 3,7-Dioxo-5beta-cholanoic acid, 3,7-diketone, 3,7-diketocholanic acid, 3,7-Diketo-CA, Dehydrochenodeoxycholic acid
| Molecular Formula | C24H36O4 |
|---|---|
| Molecular Weight | 388.26 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 71.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 388.26135 |
| Heavy Atoms | 28 |
| Complexity | 684.0 |
Chemical Identifiers
| CAS Number | 859-97-2 |
|---|---|
| SMILES | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C |
| InChIKey | IOOKJGQHLHXYEF-FFFIEFPASA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,7-Dioxo-5beta-cholanoic acid (CAS 859-97-2), with molecular formula C24H36O4 and molecular weight 388.26 g/mol. IUPAC: (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
Chemical Property Profile of 3,7-Dioxo-5beta-cholanoic acid
Property Insights of 3,7-Dioxo-5beta-cholanoic acid
The XLogP value of 4.2 indicates that 3,7-Dioxo-5beta-cholanoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 71.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,7-Dioxo-5beta-cholanoic acid. Following Lipinski's Rule of Five, 3,7-Dioxo-5beta-cholanoic acid has 1 hydrogen bond donor(s) and 4 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 3,7-Dioxo-5beta-cholanoic acid?
The CAS number of 3,7-Dioxo-5beta-cholanoic acid is 859-97-2.
What is the molecular formula of 3,7-Dioxo-5beta-cholanoic acid?
The molecular formula of 3,7-Dioxo-5beta-cholanoic acid is C24H36O4.
What is the molecular weight of 3,7-Dioxo-5beta-cholanoic acid?
The molecular weight of 3,7-Dioxo-5beta-cholanoic acid is 388.26 g/mol.
Where can I buy 3,7-Dioxo-5beta-cholanoic acid?
You can request a quote for 3,7-Dioxo-5beta-cholanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,7-Dioxo-5beta-cholanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3,7-Dioxo-5beta-cholanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.