Nobotanin E
[CAS# 113866-94-7]

Identification

• Name: Nobotanin E
• Synonyms: Beta-D-Glucopyranose, Cyclic 2-2',3-2:4-2',6-2-Bis(4-(6-Carboxy-2,3,4-Trihydroxyphenoxy)-4',5,5',6,6'-Pentahydroxy(1,1'-Biphenyl)-2,2'-Dicarboxylate) 1-(3,4,5-Trihydroxybenzoate), 4,4'-Diester With Beta-D-Glucopyranose Cyclic 2,3-(4,4',5,5',6,6'-Hexahydroxy(1,1'-Biphenyl)-2,2'-Dicarboxylate) 1,6-Bis(3,4,5-Trihydroxybenzoate), (2(S(S)),4(S(S)))-
• Molecular Formula: C₁₂₃H₈₄O₇₈
• Molecular Weight: 2809.97
• CAS Registry Number: 113866-94-7
• SMILES: [C@H]6(COC(C1=CC(=C(C(=C1)O)O)O)=O)O[C@@H](OC(=O)C2=CC(=C(O)C(=C2)O)O)[C@@H]5OC(=O)C3=CC(=C(O)C(=C3C4=C(O)C(=C(O)C=C4C(=O)O[C@H]5[C@@H]6OC(=O)C7=CC(=C(O)C(=C7OC8=C(O)C(=C%21C(=C8)C(=O)OC[C@H]%20O[C@@H](OC(=O)C9=CC(=C(O)C(=C9)O)O)[C@@H]%19OC(=O)C%10=C(C(=C(O)C(=C%10)O)O)C%18=C(O)C(=C(OC%11=C(C=C(O)C(=C%11O)O)C(=O)O[C@@H]%16[C@@H](COC(=O)C%12=CC(=C(O)C(=C%12)O)O)O[C@@H](OC(=O)C%13=CC(=C(O)C(=C%13)O)O)[C@@H]%17OC(=O)C%14=C(C(=C(O)C(=C%14)O)O)C%15=C(O)C(=C(O)C=C%15C(=O)O[C@@H]%16%17)O)C=C%18C(=O)O[C@H]%19[C@@H]%20OC(=O)C%22=CC(=C(O)C(=C%21%22)O)O)O)O)O)O)O)O)O
• InChI: 1S/C123H84O78/c124-39-1-24(2-40(125)70(39)142)106(167)182-21-59-98(101-104(121(187-59)199-108(169)26-5-43(128)72(144)44(129)6-26)197-115(176)32-14-52(137)77(149)87(159)64(32)62-30(113(174)193-101)12-50(135)75(147)85(62)157)191-119(180)37-17-55(140)81(153)93(165)95(37)185-57-19-35-68(91(163)83(57)155)66-29(11-49(134)79(151)89(66)161)112(173)190-97-61(23-184-111(35)172)189-123(201-110(171)28-9-47(132)74(146)48(133)10-28)103-100(97)195-118(179)36-20-58(84(156)92(164)69(36)67-34(117(178)196-103)16-54(139)80(152)90(67)162)186-96-38(18-56(141)82(154)94(96)166)120(181)192-99-60(22-183-107(168)25-3-41(126)71(143)42(127)4-25)188-122(200-109(170)27-7-45(130)73(145)46(131)8-27)105-102(99)194-114(175)31-13-51(136)76(148)86(158)63(31)65-33(116(177)198-105)15-53(138)78(150)88(65)160/h1-20,59-61,97-105,121-166H,21-23H2/t59-,60-,61-,97-,98-,99-,100+,101+,102+,103-,104-,105-,121+,122+,123+/m1/s1
• InChIKey: SZEKZKHKLROZHR-OCYWMNPBSA-N