Theaflavin gallate
TL;DR: Theaflavin gallate (CAS 31629-79-5) is a chemical compound with molecular formula C36H28O16 and molecular weight 716.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3,5-dihydroxy-6-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-4-yl] 3,4,5-trihydroxybenzoate
Also Known As: Theaflavin gallate, Theaflavine gallate, Mono(2S-(2alpha(2S*,3S*),3alpha))-3,4,5-trihydroxybenzoate, 3,6-Dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-4-yl 3,4,5-trihydroxybenzoate, 3,6-Dihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-4-yl 3,4,5-trihydroxybenzoate
| Molecular Formula | C36H28O16 |
|---|---|
| Molecular Weight | 716.14 g/mol |
| LogP | 2.8438 |
| Topological Polar Surface Area | 284.36 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 4 |
| Exact Mass | 716.13776 |
| Heavy Atoms | 52 |
| Complexity | 2366.098 |
Chemical Identifiers
| CAS Number | 31629-79-5 |
|---|---|
| SMILES | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4OC(=O)C5=CC(=C(C(=C5)O)O)O)O)C6C(CC7=C(C=C(C=C7O6)O)O)O)O)O |
Product Overview
Theaflavin gallate (CAS 31629-79-5), with molecular formula C36H28O16 and molecular weight 716.14 g/mol. IUPAC: [3,5-dihydroxy-6-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-4-yl] 3,4,5-trihydroxybenzoate.
Chemical Property Profile of Theaflavin gallate
Property Insights of Theaflavin gallate
The XLogP value of 2.8438 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theaflavin gallate. The TPSA of 284.36 Ų indicates high polarity, suggesting Theaflavin gallate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Theaflavin gallate has 11 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Theaflavin gallate?
The CAS number of Theaflavin gallate is 31629-79-5.
What is the molecular formula of Theaflavin gallate?
The molecular formula of Theaflavin gallate is C36H28O16.
What is the molecular weight of Theaflavin gallate?
The molecular weight of Theaflavin gallate is 716.14 g/mol.
Where can I buy Theaflavin gallate?
You can request a quote for Theaflavin gallate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theaflavin gallate?
Yes, KEHONG BIO provides custom synthesis services for Theaflavin gallate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.