[4,5,6,21,22,23,26,27,31,32,33,39,47,48,49,52,53-heptadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-59-yl] 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula

C₇₅H₅₂O₄₈

SMILES

C1C2C3C(C(C(O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OC7C(COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(C(C7OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2OC2=C(C(=C(C(=C2)C(=O)O1)C1=C(C(=C(C=C1C(=O)O3)O)O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O

InChI

InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)119-61-59-36-13-111-69(105)20-11-34(49(93)53(97)40(20)39-19(70(106)117-59)8-31(83)46(90)52(39)96)113-58-23(10-33(85)48(92)56(58)100)73(109)123-75-64(122-67(103)17-5-28(80)44(88)29(81)6-17)62(120-66(102)16-3-26(78)43(87)27(79)4-16)60-37(116-75)14-112-68(104)18-7-30(82)45(89)51(95)38(18)41-21(71(107)118-60)12-35(50(94)54(41)98)114-57-22(9-32(84)47(91)55(57)99)72(108)121-63(61)74(110)115-36/h1-12,36-37,59-64,74-100,110H,13-14H2

InChIKey

JMJXWSOEKNACTH-UHFFFAOYSA-N

Compound name

[4,5,6,21,22,23,26,27,31,32,33,39,47,48,49,52,53-heptadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-59-yl] 3,4,5-trihydroxybenzoate

Related CIDs

• CID 16174386