Isocholic acid
TL;DR: Isocholic acid (CAS 3338-16-7) is a chemical compound with molecular formula C24H40O5 and molecular weight 408.29 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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: 3beta-cholic acid, isocholic acid, 3b-Cholic acid, ursocholic acid, Epicholic acid
| Molecular Formula | C24H40O5 |
|---|---|
| Molecular Weight | 408.29 g/mol |
| LogP | 3.4487 |
| Topological Polar Surface Area | 97.99 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 408.28757 |
| Heavy Atoms | 29 |
| Complexity | 636.76056 |
Chemical Identifiers
| CAS Number | 3338-16-7 |
|---|---|
| SMILES | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C |
Product Overview
Isocholic acid (CAS 3338-16-7), with molecular formula C24H40O5 and molecular weight 408.29 g/mol. IUPAC: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 Isocholic acid
Property Insights of Isocholic acid
The XLogP value of 3.4487 indicates that Isocholic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.99 Ų falls within the moderate polarity range, balancing permeability and solubility for Isocholic acid. Following Lipinski's Rule of Five, Isocholic acid has 4 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 Isocholic acid?
The CAS number of Isocholic acid is 3338-16-7.
What is the molecular formula of Isocholic acid?
The molecular formula of Isocholic acid is C24H40O5.
What is the molecular weight of Isocholic acid?
The molecular weight of Isocholic acid is 408.29 g/mol.
Where can I buy Isocholic acid?
You can request a quote for Isocholic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isocholic acid?
Yes, KEHONG BIO provides custom synthesis services for Isocholic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.