CID 5748168

Base Information

• Chemical Name: CID 5748168
• CAS No.: 33377-72-9
• Molecular Formula: C43H32O20
• Molecular Weight: 868.7
• Mol file: 33377-72-9.mol

Synonyms:

Chemical Property of CID 5748168

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.908
• Boiling Point: 1320.496 °C at 760 mmHg
• Flash Point: 401.727 °C
• PSA: 351.12000
• Density: 1.97 g/cm³
• LogP: 4.17640
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 8
• Exact Mass: 868.14869341
• Heavy Atom Count: 63
• Complexity: 1950

Purity/Quality:

98% ^*data from raw suppliers

Theaflavin digallate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(C(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)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)O
• Isomeric SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C5=C(C(=O)C=C(C=C45)C6[C@@H](CC7=C(C=C(C=C7O6)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O