Taurochenodeoxycholate-7-sulfate
TL;DR: Taurochenodeoxycholate-7-sulfate (CAS 66874-12-2) is a chemical compound with molecular formula C26H43NNa2O9S2 and molecular weight 623.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
disodium;2-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
Also Known As: Taurochenodeoxycholate-7-sulfate, Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl)amino)-, disodium salt, disodium;2-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-sulonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulonate, disodium2-[[ -4-[ -3-hydroxy-10,13-dimethyl-7-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate, RefChem:187527
| Molecular Formula | C26H43NNa2O9S2 |
|---|---|
| Molecular Weight | 623.22 g/mol |
| LogP | -3.4528 |
| Topological Polar Surface Area | 172.96 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Exact Mass | 623.21747 |
| Heavy Atoms | 40 |
| Complexity | 1107.4539 |
Chemical Identifiers
| CAS Number | 66874-12-2 |
|---|---|
| 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)O)C)OS(=O)(=O)[O-])C.[Na+].[Na+] |
Product Overview
Taurochenodeoxycholate-7-sulfate (CAS 66874-12-2), with molecular formula C26H43NNa2O9S2 and molecular weight 623.22 g/mol. IUPAC: disodium;2-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate.
Chemical Property Profile of Taurochenodeoxycholate-7-sulfate
Property Insights of Taurochenodeoxycholate-7-sulfate
The XLogP value of -3.4528 indicates that Taurochenodeoxycholate-7-sulfate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 172.96 Ų indicates high polarity, suggesting Taurochenodeoxycholate-7-sulfate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Taurochenodeoxycholate-7-sulfate has 2 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-7-sulfate?
The CAS number of Taurochenodeoxycholate-7-sulfate is 66874-12-2.
What is the molecular formula of Taurochenodeoxycholate-7-sulfate?
The molecular formula of Taurochenodeoxycholate-7-sulfate is C26H43NNa2O9S2.
What is the molecular weight of Taurochenodeoxycholate-7-sulfate?
The molecular weight of Taurochenodeoxycholate-7-sulfate is 623.22 g/mol.
Where can I buy Taurochenodeoxycholate-7-sulfate?
You can request a quote for Taurochenodeoxycholate-7-sulfate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Taurochenodeoxycholate-7-sulfate?
Yes, KEHONG BIO provides custom synthesis services for Taurochenodeoxycholate-7-sulfate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.