180006-96-6

Structural Information

Molecular Formula

C₈₂H₅₆O₅₂

SMILES

C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)C(=O)[C@@]7(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C82H56O52/c83-28-1-18(2-29(84)49(28)97)70(110)121-16-43-62(126-71(111)19-3-30(85)50(98)31(86)4-19)65(128-72(112)20-5-32(87)51(99)33(88)6-20)67(80(124-43)132-73(113)21-7-34(89)52(100)35(90)8-21)131-79(119)27-14-39(94)55(103)60(108)61(27)123-42-15-25-46(59(107)57(42)105)45-23(11-38(93)54(102)58(45)106)76(116)129-66-63-44(17-122-75(25)115)125-81(133-74(114)22-9-36(91)53(101)37(92)10-22)68(66)130-77(117)24-12-40(95)56(104)64-47(24)48-26(78(118)127-63)13-41(96)69(109)82(48,120)134-64/h1-15,43-44,48,62-63,65-68,80-81,83-95,97-108,120H,16-17H2/t43-,44-,48+,62-,63-,65+,66+,67-,68-,80+,81+,82-/m1/s1

InChIKey

ZADWINMSTDXGCM-RAVJOKJDSA-N

Compound name

[(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(1R,8R,9S,27R,29S,30R,39R)-1,14,15,16,19,20,35,36-octahydroxy-2,3,6,11,24,32-hexaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]benzoate

Related CIDs

• CID 16197485