3,3,4,5-Tetragqa
TL;DR: 3,3,4,5-Tetragqa (CAS 123166-69-8) is a chemical compound with molecular formula C35H28O22 and molecular weight 800.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,3R,4R,5R)-3-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
Also Known As: 3,3,4,5-Tetragqa, 3-O-Digalloyl-4,5-di-O-galloylquinic acid, 3-DiG-4,5-GQA, 3-Digalloyl-4,5-di-O-galloylquinic acid, (1S,3R,4R,5R)-3-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
| Molecular Formula | C35H28O22 |
|---|---|
| Molecular Weight | 800.11 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 385.0 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 13 |
| Exact Mass | 800.10724 |
| Heavy Atoms | 57 |
| Complexity | 1430.0 |
Chemical Identifiers
| CAS Number | 123166-69-8 |
|---|---|
| SMILES | C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O |
| InChIKey | OFTCZZCLDWTQNJ-ZVLUUUFJSA-N |
Product Overview
3,3,4,5-Tetragqa (CAS 123166-69-8), with molecular formula C35H28O22 and molecular weight 800.11 g/mol. IUPAC: (1S,3R,4R,5R)-3-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid.
Chemical Property Profile of 3,3,4,5-Tetragqa
Property Insights of 3,3,4,5-Tetragqa
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,3,4,5-Tetragqa. The TPSA of 385.0 Ų indicates high polarity, suggesting 3,3,4,5-Tetragqa may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3,3,4,5-Tetragqa has 13 hydrogen bond donor(s) and 22 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,3,4,5-Tetragqa?
The CAS number of 3,3,4,5-Tetragqa is 123166-69-8.
What is the molecular formula of 3,3,4,5-Tetragqa?
The molecular formula of 3,3,4,5-Tetragqa is C35H28O22.
What is the molecular weight of 3,3,4,5-Tetragqa?
The molecular weight of 3,3,4,5-Tetragqa is 800.11 g/mol.
Where can I buy 3,3,4,5-Tetragqa?
You can request a quote for 3,3,4,5-Tetragqa directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3,4,5-Tetragqa?
Yes, KEHONG BIO provides custom synthesis services for 3,3,4,5-Tetragqa and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.