Lithocholic acid taurine conjugate
TL;DR: Lithocholic acid taurine conjugate (CAS 516-90-5) is a chemical compound with molecular formula C26H45NO5S and molecular weight 483.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid
Also Known As: Lithocholyltaurine, Tauroursodeoxycholic acid, TAUROLITHOCHOLIC ACID, Lithocholic acid taurine conjugate, Taurolithocholic acid (6CI,7CI)
| Molecular Formula | C26H45NO5S |
|---|---|
| Molecular Weight | 483.30 g/mol |
| LogP | 4.9 |
| Topological Polar Surface Area | 112.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 483.30185 |
| Heavy Atoms | 33 |
| Complexity | 825.0 |
Chemical Identifiers
| CAS Number | 516-90-5 |
|---|---|
| SMILES | CC(CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C |
| InChIKey | QBYUNVOYXHFVKC-JIOVCDOMSA-N |
Product Overview
Lithocholic acid taurine conjugate (CAS 516-90-5), with molecular formula C26H45NO5S and molecular weight 483.30 g/mol. IUPAC: 2-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid.
Chemical Property Profile of Lithocholic acid taurine conjugate
Property Insights of Lithocholic acid taurine conjugate
The XLogP value of 4.9 indicates that Lithocholic acid taurine conjugate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 112.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Lithocholic acid taurine conjugate. Following Lipinski's Rule of Five, Lithocholic acid taurine conjugate 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 Lithocholic acid taurine conjugate?
The CAS number of Lithocholic acid taurine conjugate is 516-90-5.
What is the molecular formula of Lithocholic acid taurine conjugate?
The molecular formula of Lithocholic acid taurine conjugate is C26H45NO5S.
What is the molecular weight of Lithocholic acid taurine conjugate?
The molecular weight of Lithocholic acid taurine conjugate is 483.30 g/mol.
Where can I buy Lithocholic acid taurine conjugate?
You can request a quote for Lithocholic acid taurine conjugate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Lithocholic acid taurine conjugate?
Yes, KEHONG BIO provides custom synthesis services for Lithocholic acid taurine conjugate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.