Schembl30874990

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@@](C7=O)(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)121-16-42-62(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(124-42)132-73(113)21-7-34(89)52(100)35(90)8-21)131-79(119)27-13-39(94)55(103)60(108)61(27)123-41-14-25-46(59(107)57(41)105)45-23(11-38(93)54(102)58(45)106)76(116)129-66-63-43(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)15-44(96)82(120,134-64)69(48)109/h1-15,42-43,48,62-63,65-68,80-81,83-95,97-108,120H,16-17H2/t42-,43-,48+,62-,63-,65+,66+,67-,68-,80+,81+,82+/m1/s1

InChIKey

OZZPQGBEUHQIMW-ALFQMSEVSA-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-[[(1S,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35-octahydroxy-2,5,10,23,31,39-hexaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]benzoate

Related CIDs

• CID 16130227