3-O-Digalloyl-4,5-di-O-galloylquinic acid

Base Information

• Chemical Name: 3-O-Digalloyl-4,5-di-O-galloylquinic acid
• CAS No.: 123166-69-8
• Molecular Formula: C35H28 O22
• Molecular Weight: 800.58
• DSSTox Substance ID: DTXSID10153874
• Wikidata: Q83020903
• Metabolomics Workbench ID: 48494
• ChEMBL ID: CHEMBL433244
• Mol file: 123166-69-8.mol

Synonyms:3,3,4,5-tetraGQA;3-O-digalloyl-4,5-di-O-galloylquinic acid

Chemical Property of 3-O-Digalloyl-4,5-di-O-galloylquinic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1264.1°Cat760mmHg
• Flash Point: 394°C
• PSA: 385.26000
• Density: 2.02g/cm³
• LogP: 1.25350
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 13
• Exact Mass: 800.10722252
• Heavy Atom Count: 57
• Complexity: 1430

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(C(C(CC1(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
• Isomeric 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