Epitheaflagallin 3-O-gallate
TL;DR: Epitheaflagallin 3-O-gallate (CAS 102067-92-5) is a chemical compound with molecular formula C27H20O13 and molecular weight 552.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R)-5,7-dihydroxy-2-(2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulen-8-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Also Known As: Epitheaflagallin 3-O-gallate, ETFGg compound, Theaflavin derivative, (-)-Epitheaflagalin-3-O-gallate, [(2R,3R)-5,7-dihydroxy-2-(2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulen-8-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
| Molecular Formula | C27H20O13 |
|---|---|
| Molecular Weight | 552.09 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 235.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 4 |
| Exact Mass | 552.0904 |
| Heavy Atoms | 40 |
| Complexity | 1230.0 |
Chemical Identifiers
| CAS Number | 102067-92-5 |
|---|---|
| SMILES | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C=C(C(=C4O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O |
| InChIKey | CMGRMMSVGCHWOK-FQRUVTKNSA-N |
Product Overview
Epitheaflagallin 3-O-gallate (CAS 102067-92-5), with molecular formula C27H20O13 and molecular weight 552.09 g/mol. IUPAC: [(2R,3R)-5,7-dihydroxy-2-(2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulen-8-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.
Chemical Property Profile of Epitheaflagallin 3-O-gallate
Property Insights of Epitheaflagallin 3-O-gallate
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Epitheaflagallin 3-O-gallate. The TPSA of 235.0 Ų indicates high polarity, suggesting Epitheaflagallin 3-O-gallate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Epitheaflagallin 3-O-gallate has 9 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Epitheaflagallin 3-O-gallate?
The CAS number of Epitheaflagallin 3-O-gallate is 102067-92-5.
What is the molecular formula of Epitheaflagallin 3-O-gallate?
The molecular formula of Epitheaflagallin 3-O-gallate is C27H20O13.
What is the molecular weight of Epitheaflagallin 3-O-gallate?
The molecular weight of Epitheaflagallin 3-O-gallate is 552.09 g/mol.
Where can I buy Epitheaflagallin 3-O-gallate?
You can request a quote for Epitheaflagallin 3-O-gallate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Epitheaflagallin 3-O-gallate?
Yes, KEHONG BIO provides custom synthesis services for Epitheaflagallin 3-O-gallate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.