Ursodeoxycholic acid 3-sulfate
TL;DR: Ursodeoxycholic acid 3-sulfate (CAS 68780-73-4) is a chemical compound with molecular formula C24H40O7S and molecular weight 472.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-sulfooxy-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: Ursodeoxycholic acid 3-sulfate, Ursodeoxycholate 3-sulfate, Ursodeoxycholate 3-sulphate, Ursodeoxycholic acid 3-sulphate, Chenodeoxycholic acid, 3-sulfate
| Molecular Formula | C24H40O7S |
|---|---|
| Molecular Weight | 472.25 g/mol |
| LogP | 4.305 |
| Topological Polar Surface Area | 121.13 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 472.24948 |
| Heavy Atoms | 32 |
| Complexity | 828.20435 |
Chemical Identifiers
| CAS Number | 68780-73-4 |
|---|---|
| SMILES | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C |
Product Overview
Ursodeoxycholic acid 3-sulfate (CAS 68780-73-4), with molecular formula C24H40O7S and molecular weight 472.25 g/mol. IUPAC: (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-sulfooxy-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 Ursodeoxycholic acid 3-sulfate
Property Insights of Ursodeoxycholic acid 3-sulfate
The XLogP value of 4.305 indicates that Ursodeoxycholic acid 3-sulfate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 121.13 Ų falls within the moderate polarity range, balancing permeability and solubility for Ursodeoxycholic acid 3-sulfate. Following Lipinski's Rule of Five, Ursodeoxycholic acid 3-sulfate 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 Ursodeoxycholic acid 3-sulfate?
The CAS number of Ursodeoxycholic acid 3-sulfate is 68780-73-4.
What is the molecular formula of Ursodeoxycholic acid 3-sulfate?
The molecular formula of Ursodeoxycholic acid 3-sulfate is C24H40O7S.
What is the molecular weight of Ursodeoxycholic acid 3-sulfate?
The molecular weight of Ursodeoxycholic acid 3-sulfate is 472.25 g/mol.
Where can I buy Ursodeoxycholic acid 3-sulfate?
You can request a quote for Ursodeoxycholic acid 3-sulfate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ursodeoxycholic acid 3-sulfate?
Yes, KEHONG BIO provides custom synthesis services for Ursodeoxycholic acid 3-sulfate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.