(3R,5R)-4-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid

Base Information

• Chemical Name: (3R,5R)-4-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
• CAS No.: 123134-19-0
• Molecular Formula: C35H28 O22
• Molecular Weight: 800.58
• DSSTox Substance ID: DTXSID70924380
• Wikidata: Q27105449
• Mol file: 123134-19-0.mol

Synonyms:4-({3,4-Dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoyl}oxy)-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid;CHEBI:1394;DTXSID70924380;(3R,5R)-4-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid;Q27105449

Chemical Property of (3R,5R)-4-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1264.1°Cat760mmHg
• PKA: 3.25±0.50(Predicted)
• 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: 1390

Purity/Quality:

99%min ^*data from raw suppliers

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)O)O)OC(=O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
• Isomeric SMILES: C1[C@H](C([C@@H](CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O