[hexadecahydroxy-heptaoxo-(3,4,5-trihydroxybenzoyl)oxy-[?]yl] 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula

C₆₈H₄₈O₄₄

SMILES

C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)O[C@@H]7[C@@H](COC(=O)C8=CC(=C(C(=C86)O)O)O)OC([C@@H]([C@H]7OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=O)C(C4C2OC2=C(O4)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)OC(=O)C1=CC(=C(C(=C1)O)O)O

InChI

InChI=1S/C68H48O44/c69-21-1-13(2-22(70)37(21)77)58(88)109-53-51-31-12-101-61(91)17-9-29-50(46(86)36(17)34-16(62(92)107-51)6-26(74)40(80)44(34)84)106-57-49(103-29)20(10-32(76)68(57,98)99)65(95)112-56-54(110-59(89)14-3-23(71)38(78)24(72)4-14)52-30(104-67(56)97)11-100-60(90)15-5-25(73)39(79)43(83)33(15)35-18(63(93)108-52)8-28(42(82)45(35)85)102-48-19(7-27(75)41(81)47(48)87)64(94)111-55(53)66(96)105-31/h1-10,30-31,49,51-57,66-67,69-75,77-87,96-99H,11-12H2/t30-,31-,49?,51-,52-,53+,54+,55-,56-,57?,66-,67?/m1/s1

InChIKey

PNIVJUZYAHGKLM-XJFPMQJXSA-N

Compound name

[(11R,12R,14R,15R,37R,40R,57R,58S,65S)-4,5,6,12,20,21,22,25,31,31,38,46,47,48,51,52-hexadecahydroxy-9,17,32,35,43,55,62-heptaoxo-65-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,28,36,39,42,56,59,63-undecaoxadodecacyclo[35.15.6.514,27.111,15.126,30.03,8.018,23.029,34.040,57.044,49.050,54.024,61]pentahexaconta-1(52),3,5,7,18,20,22,24,26,33,44,46,48,50,53,60-hexadecaen-58-yl] 3,4,5-trihydroxybenzoate

Related CIDs

• CID 16204834