Taurochenodeoxycholate-3-sulfate
TL;DR: Taurochenodeoxycholate-3-sulfate (CAS 7770-05-0) is a chemical compound with molecular formula C26H45NO9S2 and molecular weight 579.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[(4R)-4-[(3R,5R,7R,10S,13R,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]pentanoyl]amino]ethanesulfonic acid
Also Known As: TCDCS, Taurochenodeoxycholate-3-sulfate, Taurochenodeoxycholate-3-sulfate conjugate, 2-[[(4R)-4-[(3R,5R,7R,10S,13R,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]pentanoyl]amino]ethanesulfonic acid, 7-Hydroxy-N-(2-sulfoethyl)-3-(sulfooxy)cholan-24-imidic acid
| Molecular Formula | C26H45NO9S2 |
|---|---|
| Molecular Weight | 579.25 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 184.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Exact Mass | 579.2536 |
| Heavy Atoms | 38 |
| Complexity | 1080.0 |
Chemical Identifiers
| CAS Number | 7770-05-0 |
|---|---|
| SMILES | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C |
| InChIKey | GLVWZDCWCRWVFM-RZGYGYJVSA-N |
Product Overview
Taurochenodeoxycholate-3-sulfate (CAS 7770-05-0), with molecular formula C26H45NO9S2 and molecular weight 579.25 g/mol. IUPAC: 2-[[(4R)-4-[(3R,5R,7R,10S,13R,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]pentanoyl]amino]ethanesulfonic acid.
Chemical Property Profile of Taurochenodeoxycholate-3-sulfate
Property Insights of Taurochenodeoxycholate-3-sulfate
The XLogP value of 3.2 indicates that Taurochenodeoxycholate-3-sulfate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 184.0 Ų indicates high polarity, suggesting Taurochenodeoxycholate-3-sulfate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Taurochenodeoxycholate-3-sulfate has 4 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Taurochenodeoxycholate-3-sulfate?
The CAS number of Taurochenodeoxycholate-3-sulfate is 7770-05-0.
What is the molecular formula of Taurochenodeoxycholate-3-sulfate?
The molecular formula of Taurochenodeoxycholate-3-sulfate is C26H45NO9S2.
What is the molecular weight of Taurochenodeoxycholate-3-sulfate?
The molecular weight of Taurochenodeoxycholate-3-sulfate is 579.25 g/mol.
Where can I buy Taurochenodeoxycholate-3-sulfate?
You can request a quote for Taurochenodeoxycholate-3-sulfate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Taurochenodeoxycholate-3-sulfate?
Yes, KEHONG BIO provides custom synthesis services for Taurochenodeoxycholate-3-sulfate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.