Schembl30515220

Structural Information

Molecular Formula

C₇₅H₅₂O₄₈

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(C(=C5OC6=C(C(=C7C(=C6)C(=O)O[C@@H]8[C@@H](COC(=O)C9=CC(=C(C(=C97)O)O)O)OC([C@@H]([C@H]8OC(=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)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)119-61-59-36-13-111-68(104)18-7-30(82)45(89)51(95)38(18)41-21(71(107)117-59)12-35(50(94)54(41)98)114-58-23(10-33(85)48(92)56(58)100)73(109)122-64-62(120-66(102)16-3-26(78)43(87)27(79)4-16)60-37(116-75(64)123-67(103)17-5-28(80)44(88)29(81)6-17)14-112-69(105)20-11-34(49(93)53(97)40(20)39-19(70(106)118-60)8-31(83)46(90)52(39)96)113-57-22(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/t36-,37-,59-,60-,61+,62+,63-,64-,74?,75+/m1/s1

InChIKey

IVHVAYKUGPKWCF-SJBVNSEXSA-N

Compound name

[(11R,12S,14R,15R,37R,40R,57R,58S,64S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-12,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-58-yl] 3,4,5-trihydroxybenzoate

Related CIDs

• CID 16204833