Procyanidin B-5 3,3'-di-O-gallate

Base Information

• Chemical Name: Procyanidin B-5 3,3'-di-O-gallate
• CAS No.: 106533-60-2
• Molecular Formula: C₄₄H₃₄O₂₀
• Molecular Weight: 882.742
• DSSTox Substance ID: DTXSID20147643
• Nikkaji Number: J895.723A
• Wikidata: Q76280355
• Metabolomics Workbench ID: 48484
• Mol file: 106533-60-2.mol

Synonyms:Procyanidin B-5 3,3'-di-O-gallate;106533-60-2;[(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,3'-Di-O-galloylprocyanidin B5;DTXSID20147643;CHEBI:185582;Procyanidin B5 3,3'-di-O-gallate;AKOS040762692;Procyanidin B-5 3,3/'-di-O-gallate;3-O-Galloylepicatechin-(4beta->6)-epicatechin-3-O-gallate;(2R,2'R,3R,3'R,4S)-2,2'-bis(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3'-diyl bis(3,4,5-trihydroxybenzoate);(2R,2'R,4S)-2alpha,2'alpha-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-3alpha,3'alpha-di(galloyloxy)-4,6'-bi[2H-1-benzopyran]-5,5',7,7'-tetrol;(2R,3R)-2-(3,4-Dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate;(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyphenyl)carbonyloxy]-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate;[(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-4-yl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate

Chemical Property of Procyanidin B-5 3,3'-di-O-gallate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1173.4°Cat760mmHg
• Flash Point: 355.7°C
• PSA: 354.28000
• Density: 1.96g/cm³
• LogP: 4.95800
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 9
• Exact Mass: 882.16434347
• Heavy Atom Count: 64
• Complexity: 1580

Purity/Quality:

Analysis control,96.5% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
• Isomeric SMILES: C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O