Procyanidin B-5 3,3'-di-O-gallate
[CAS# 106533-60-2]

Identification

• Name: Procyanidin B-5 3,3'-di-O-gallate
• Synonyms: [(2R,3R,4S)-2-(3,4-Dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-(3,4,5-Trihydroxybenzoyl)Oxy-Chroman-6-Yl]-5,7-Dihydroxy-Chroman-3-Yl] 3,4,5-Trihydroxybenzoate; 3,4,5-Trihydroxybenzoic Acid [(2R,3R,4S)-2-(3,4-Dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[Oxo-(3,4,5-Trihydroxyphenyl)Methoxy]-6-Chromanyl]-5,7-Dihydroxy-3-Chromanyl] Ester; 3,4,5-Trihydroxybenzoic Acid [(2R,3R,4S)-2-(3,4-Dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-(3,4,5-Trihydroxybenzoyl)Oxy-Chroman-6-Yl]-5,7-Dihydroxy-Chroman-3-Yl] Ester
• Molecular Formula: C₄₄H₃₄O₂₀
• Molecular Weight: 882.74
• CAS Registry Number: 106533-60-2
• SMILES: [C@@H]6(C1=C(C3=C(C=C1O)O[C@H](C2=CC(=C(C=C2)O)O)[C@@H](C3)OC(C4=CC(=C(O)C(=C4)O)O)=O)O)[C@H]([C@@H](C5=CC=C(O)C(=C5)O)OC7=CC(=CC(=C67)O)O)OC(C8=CC(=C(C(=C8)O)O)O)=O
• InChI: 1S/C44H34O20/c45-19-11-25(50)34-32(12-19)62-41(16-2-4-22(47)24(49)6-16)42(64-44(60)18-9-29(54)39(58)30(55)10-18)36(34)35-26(51)14-31-20(37(35)56)13-33(40(61-31)15-1-3-21(46)23(48)5-15)63-43(59)17-7-27(52)38(57)28(53)8-17/h1-12,14,33,36,40-42,45-58H,13H2/t33-,36-,40-,41-,42-/m1/s1
• InChIKey: LFBGVECYPPCVDS-QNPRKUGLSA-N

Properties

• Density: 1.962g/cm³ (Cal.)
• Boiling point: 1173.353°C at 760 mmHg (Cal.)
• Flash point: 355.715°C (Cal.)