![Theaflavin digallate [M+H]+ structure](/static/products/304/30462-35-2.png)
Theaflavin digallate [M+H]+
TL;DR: Theaflavin digallate [M+H]+ (CAS 30462-35-2) is a chemical compound with molecular formula C43H32O20 and molecular weight 868.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-[1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Also Known As: Theaflavin-di-O-gallate, Theaflavine-3,3'-digallate, Theaflavin 3,3'-digallate, Theaflavin digallate [M+H]+, Theaflavin 3,3'-di-O-gallate
| Molecular Formula | C43H32O20 |
|---|---|
| Molecular Weight | 868.15 g/mol |
| LogP | 4.1764 |
| Topological Polar Surface Area | 351.12 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 20 |
| Rotatable Bonds | 6 |
| Exact Mass | 868.1487 |
| Heavy Atoms | 63 |
| Complexity | 2952.6504 |
Chemical Identifiers
| CAS Number | 30462-35-2 |
|---|---|
| SMILES | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
Product Overview
Theaflavin digallate [M+H]+ (CAS 30462-35-2), with molecular formula C43H32O20 and molecular weight 868.15 g/mol. IUPAC: [2-[1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.
Chemical Property Profile of Theaflavin digallate [M+H]+
Property Insights of Theaflavin digallate [M+H]+
The XLogP value of 4.1764 indicates that Theaflavin digallate [M+H]+ is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 351.12 Ų indicates high polarity, suggesting Theaflavin digallate [M+H]+ may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Theaflavin digallate [M+H]+ has 13 hydrogen bond donor(s) and 20 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Theaflavin digallate [M+H]+?
The CAS number of Theaflavin digallate [M+H]+ is 30462-35-2.
What is the molecular formula of Theaflavin digallate [M+H]+?
The molecular formula of Theaflavin digallate [M+H]+ is C43H32O20.
What is the molecular weight of Theaflavin digallate [M+H]+?
The molecular weight of Theaflavin digallate [M+H]+ is 868.15 g/mol.
Where can I buy Theaflavin digallate [M+H]+?
You can request a quote for Theaflavin digallate [M+H]+ directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theaflavin digallate [M+H]+?
Yes, KEHONG BIO provides custom synthesis services for Theaflavin digallate [M+H]+ and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.