β-D-Glucopyranose, 1,2,3,4,6-pentakis[3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoate]

Other Names and Identifiers

InChI

InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1

InChIKey

InChIKey=LRBQNJMCXXYXIU-PPKXGCFTSA-N

SMILES

O(C(=O)C1=CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C(O)=C1)[C@@H]3[C@@H](OC(=O)C4=CC(OC(=O)C5=CC(O)=C(O)C(O)=C5)=C(O)C(O)=C4)[C@H](OC(=O)C6=CC(OC(=O)C7=CC(O)=C(O)C(O)=C7)=C(O)C(O)=C6)O[C@H](COC(=O)C8=CC(OC(=O)C9=CC(O)=C(O)C(O)=C9)=C(O)C(O)=C8)[C@H]3OC(=O)C%10=CC(OC(=O)C%11=CC(O)=C(O)C(O)=C%11)=C(O)C(O)=C%10

Canonical SMILES

O=C(OC1=CC(=CC(O)=C1O)C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)=C3)C(OC(=O)C5=CC(O)=C(O)C(OC(=O)C6=CC(O)=C(O)C(O)=C6)=C5)C(OC(=O)C7=CC(O)=C(O)C(OC(=O)C8=CC(O)=C(O)C(O)=C8)=C7)C2OC(=O)C9=CC(O)=C(O)C(OC(=O)C%10=CC(O)=C(O)C(O)=C%10)=C9)C%11=CC(O)=C(O)C(O)=C%11

Other Names for this Substance

Deleted or Replaced CAS Registry Numbers

42804-73-9, 88196-66-1, 1201816-48-9, 2392017-60-4