3,4,5-tri-O-Galloylshikimic acid
TL;DR: 3,4,5-tri-O-Galloylshikimic acid (CAS 129159-07-5) is a chemical compound with molecular formula C28H22O17 and molecular weight 630.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3R,4S,5R)-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid
Also Known As: 3,4,5-tri-O-Galloylshikimic acid, tri-O-galloyl-shikimic acid, (4S,3R,5R)-3,4,5-Tris(3,4,5-trihydroxyphenylcarbonyloxy)cyclohex-1-enecarboxylic acid, Benzoic acid, 3,4,5-trihydroxy-, 5-carboxy-4-cyclohexene-1,2,3-triyl ester, (1R-(1alpha,2beta,3beta))-, (3R,4S,5R)-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid
| Molecular Formula | C28H22O17 |
|---|---|
| Molecular Weight | 630.09 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 298.0 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 10 |
| Exact Mass | 630.0857 |
| Heavy Atoms | 45 |
| Complexity | 1110.0 |
Chemical Identifiers
| CAS Number | 129159-07-5 |
|---|---|
| SMILES | C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| InChIKey | KRGJABLVIDOYEE-YOSAUDMPSA-N |
Product Overview
3,4,5-tri-O-Galloylshikimic acid (CAS 129159-07-5), with molecular formula C28H22O17 and molecular weight 630.09 g/mol. IUPAC: (3R,4S,5R)-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid.
Chemical Property Profile of 3,4,5-tri-O-Galloylshikimic acid
Property Insights of 3,4,5-tri-O-Galloylshikimic acid
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4,5-tri-O-Galloylshikimic acid. The TPSA of 298.0 Ų indicates high polarity, suggesting 3,4,5-tri-O-Galloylshikimic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3,4,5-tri-O-Galloylshikimic acid has 10 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,4,5-tri-O-Galloylshikimic acid?
The CAS number of 3,4,5-tri-O-Galloylshikimic acid is 129159-07-5.
What is the molecular formula of 3,4,5-tri-O-Galloylshikimic acid?
The molecular formula of 3,4,5-tri-O-Galloylshikimic acid is C28H22O17.
What is the molecular weight of 3,4,5-tri-O-Galloylshikimic acid?
The molecular weight of 3,4,5-tri-O-Galloylshikimic acid is 630.09 g/mol.
Where can I buy 3,4,5-tri-O-Galloylshikimic acid?
You can request a quote for 3,4,5-tri-O-Galloylshikimic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4,5-tri-O-Galloylshikimic acid?
Yes, KEHONG BIO provides custom synthesis services for 3,4,5-tri-O-Galloylshikimic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.