Nobotanin b

Structural Information

Molecular Formula

C₈₂H₅₆O₅₂

SMILES

C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)OC7=C(C(=C(C=C7C(=O)O[C@@H]8[C@H](O[C@H]([C@H]9[C@H]8OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)O)COC(=O)C2=CC(=C(C(=C2)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O

InChI

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

Compound name

[(10R,11R,13R,14R,15S)-13-[[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl]oxy]benzoate

Related CIDs

• CID 16129739