Theaflavine-3,3'-Digallate

Catalog Number	ACM33377729
CAS	33377-72-9
Structure
IUPAC Name	[(2R,3R)-2-[1-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Molecular Weight	868.7
Molecular Formula	C43H32O20
Canonical SMILES	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)C(=O)C(=C3)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
InChI	InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)/t33-,34+,40-,41+/m1/s1
InChI Key	ZEASWHWETFMWCV-VRCJZDCUSA-N
Flash Point	411.0±27.8 °C
Purity	98%
Density	2.0±0.1 g/cm3
Appearance	Powder
Exact Mass	868.148682
Log P	6.23
PSA	351.12000
Refractive Index	1.912
Vapor Pressure	0.0±0.3 mmHg at 25°C

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