Nobotanin B
[CAS# 104696-16-4]

Identification

• Name: Nobotanin B
• Synonyms: .Beta.-D-Glucopyranose, Cyclic 2.Fwdarw.2:3.Fwdarw.2'-[(1S)-4-(6-Carboxy-2,3,4-Trihydroxyphenoxy)-4',5,5',6,6'-Pentahydroxy[1,1'-Biphenyl]-2,2'-Dicarboxylate] Cyclic 4,6-[(1S)-4,4',5,5',6,6'-Hexahydroxy[1,1'-Biphenyl]-2,2'-Dicarboxylate] 1-(3,4,5-Trihydroxybenzoate), Ester With.Beta.-D-Glucopyranose Cyclic 2,3-[(1S)-4,4',5,5',6,6'-Hexahydroxy [1,1'-Biphenyl]-2,2'-Dicarboxylate]1,6-Bis(3,4,5-Trihydroxybenzoate); Aids-070911; Aids070911
• Molecular Formula: C₈₂H₅₆O₅₂
• Molecular Weight: 1873.31
• CAS Registry Number: 104696-16-4
• SMILES: [C@@H]%10(O)O[C@@H]([C@@H](OC(C1=C(C(=C(C(=C1)O)O)O)OC2=C(C(=C3C(=C2)C(O[C@@H]5[C@@H](OC(C4=C3C(=C(C(=C4)O)O)O)=O)[C@H]9[C@H](O[C@H]5OC(C6=CC(=C(C(=C6)O)O)O)=O)COC(C7=CC(=C(C(=C7C8=C(C=C(C(=C8O)O)O)C(O9)=O)O)O)O)=O)=O)O)O)=O)[C@H]%11[C@H]%10OC(=O)C%13=C(C%12=C(C(O%11)=O)C=C(C(=C%12O)O)O)C(=C(C(=C%13)O)O)O)COC(C%14=CC(=C(C(=C%14)O)OC(C%15=CC(=C(C(=C%15)O)O)O)=O)O)=O
• InChI: 1S/C82H56O52/c83-26-1-17(2-27(84)47(26)95)72(112)127-64-36(93)5-16(6-37(64)94)71(111)122-14-39-65(67-69(81(121)125-39)132-78(118)23-11-34(91)52(100)59(107)44(23)43-21(76(116)130-67)9-32(89)51(99)58(43)106)129-80(120)25-12-35(92)54(102)62(110)63(25)124-38-13-24-46(61(109)55(38)103)45-22(10-33(90)53(101)60(45)108)77(117)131-68-66-40(126-82(70(68)133-79(24)119)134-73(113)18-3-28(85)48(96)29(86)4-18)15-123-74(114)19-7-30(87)49(97)56(104)41(19)42-20(75(115)128-66)8-31(88)50(98)57(42)105/h1-13,39-40,65-70,81-110,121H,14-15H2/t39-,40-,65-,66-,67+,68+,69-,70-,81-,82+/m1/s1
• InChIKey: UPSJPQLJWPINFL-UUUNESOFSA-N

Properties

• Density: 2.29g/cm³ (Cal.)