Davallin
[CAS# 139390-86-6]

Identification

• Name: Davallin
• Synonyms: Epicatechin-(4-6)-Epiafzelechin-(4-8)-Epicatechin-(4-6)-Epicatechin; (4,6':4',8'':4'',6'''-Quater-2H-1-Benzopyran)-3,3',3'',3''',5,5',5'',5''',7,7',7'',7'''-Dodecol, 2,2'',2'''-Tris(3,4-Dihydroxyphenyl)-3,3',3'',3''',4,4',4'',4'''-Octahydro-2'-(4-Hydroxyphenyl)-, (2R-(2Alpha,3Alpha,4Beta(2'R*,3'R*,4'S*(2''R*,3''R*,4'
• Molecular Formula: C₆₀H₅₀O₂₃
• Molecular Weight: 1139.04
• CAS Registry Number: 139390-86-6
• SMILES: C1=C(O)C(=C(C3=C1OC(C2=CC=C(O)C=C2)C(C3C4=C8C(=C(C=C4O)O)C(C7=C(C=C6OC(C5=CC=C(O)C(=C5)O)C(CC6=C7O)O)O)C(C(O8)C9=CC(=C(C=C9)O)O)O)O)O)C%11C%10=C(C=C(O)C=C%10OC(C%11O)C%12=CC=C(O)C(=C%12)O)O
• InChI: 1S/C60H50O23/c61-24-6-1-20(2-7-24)57-55(79)50(47-41(82-57)19-37(73)44(52(47)76)48-42-33(69)14-25(62)15-40(42)81-58(53(48)77)22-4-9-28(64)31(67)12-22)46-35(71)17-34(70)45-49(54(78)59(83-60(45)46)23-5-10-29(65)32(68)13-23)43-36(72)18-39-26(51(43)75)16-38(74)56(80-39)21-3-8-27(63)30(66)11-21/h1-15,17-19,38,48-50,53-59,61-79H,16H2
• InChIKey: LXCJDJORVXDTBW-UHFFFAOYSA-N

Properties

• Density: 1.74g/cm³ (Cal.)