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33377-72-9

Basic Information
CAS No.: 33377-72-9
Name: Theaflavin digallate
Molecular Structure:
Molecular Structure of 33377-72-9 (Theaflavin digallate)
Formula: C43H32O20
Molecular Weight: 868.7
Synonyms: [8-[(2R,3R)-3,5-dihydroxy-7-(3,4,5-trihydroxybenzoyl)oxy-chroman-2-yl]-2,10-dihydroxy-3-oxo-5-[(3R)-3,5,7-trihydroxychroman-2-yl]-11-bicyclo[5.4.0]undeca-1,4,6,8,10-pentaenyl] 3,4,5-trihydroxybenzoate;1,8-Bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one digallate;Benzoic acid, 3,4,5-trimethoxy-, diester with 1,8-bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one;
EINECS: N/A
Density: 1.97 g/cm3
Melting Point: N/A
Boiling Point: 1320.496 °C at 760 mmHg
Flash Point: 401.727 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 351.12000
LogP: 4.17640
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Chemistry

Empirical Formula: C43H32O20
Molecular Weight: 868.7022
Nominal Mass: 868 Da
Average Mass: 868.7022 Da
Monoisotopic Mass: 868.148693 Da 
Index of Refraction: 1.908
Molar Refractivity: 205.76 cm3
Molar Volume: 439.5 cm3
Surface Tension: 162.3 dyne/cm
Density: 1.97 g/cm3
Flash Point: 401.7 °C
Enthalpy of Vaporization: 208.04 kJ/mol
Boiling Point: 1320.5 °C at 760 mmHg
Structure of Theaflavin digallate (CAS NO.33377-72-9):
                      
IUPAC Name: [1-[(2R,3R)-3,5-Dihydroxy-7-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,5-dihydroxy-6-oxo-8-[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-4-yl] 3,4,5-trihydroxybenzoate
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
InChI: InChI=1S/C43H32O20/c44-17-7-23(45)21-12-30(52)39(61-33(21)8-17)14-1-19-20(11-32(54)41(35(19)38(57)29(51)2-14)63-43(59)16-5-27(49)37(56)28(50)6-16)40-31(53)13-22-24(46)9-18(10-34(22)62-40)60-42(58)15-3-25(47)36(55)26(48)4-15/h1-11,30-31,39-40,44-50,52-56H,12-13H2,(H,51,57)/t30-,31-,39?,40-/m1/s1
InChIKey: TUJOKWPTOVJHLY-JBJHRQGLSA-N
Product Category of Theaflavin digallate (CAS NO.33377-72-9): Prophylactic agent against pertussis infection

Specification

 Theaflavin digallate , its cas register number is 33377-72-9. It also can be called Teaflavin digallate ; Benzoic acid, 3,4,5-trimethoxy-, diester with 1,8-bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one ; and 1,8-Bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one digallate . Theaflavin digallate (CAS NO.33377-72-9) is a antioxidantpolyphenol found in black tea, and a theaflavin derivative; and it  is a potent scavenger of superoxide, even more so than EGCG.