oxidanium [6-carboxy-3-[5-(hydroxymethyl)-2-oxidanidyl-3,4-bis(oxidanyl)cyclohexyl]oxy-5-methyl-9-oxidaniumylidene-2,4,7-tris(oxidanyl)-10-oxidanylidene-anthracen-1-yl]oxy-[6-carboxylato-3-[5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxy-5-methyl-9-oxidaniumylidene-2,7-bis(oxidanyl)-10-oxidanylidene-anthracen-1-yl]oxy-aluminum hydrate

Systemtic Name: oxidanium [6-carboxy-3-[5-(hydroxymethyl)-2-oxidanidyl-3,4-bis(oxidanyl)cyclohexyl]oxy-5-methyl-9-oxidaniumylidene-2,4,7-tris(oxidanyl)-10-oxidanylidene-anthracen-1-yl]oxy-[6-carboxylato-3-[5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxy-5-methyl-9-oxidaniumylidene-2,7-bis(oxidanyl)-10-oxidanylidene-anthracen-1-yl]oxy-aluminum hydrate Openeye Name: oxonium [6-carboxy-3-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxido-cyclohexoxy]-2,4,7-trihydroxy-5-methyl-10-oxo-9-oxoniumylidene-1-anthryl]oxy-[[6-carboxylato-2,7-dihydroxy-5-methyl-10-oxo-9-oxoniumylidene-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexoxy]-1-anthryl]oxy]aluminum hydrate CAS Name: oxonium [6-carboxy-3-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxidocyclohexyl]oxy-2,4,7-trihydroxy-5-methyl-10-oxo-9-oxoniumylidene-1-anthracenyl]oxy-[[6-carboxylato-2,7-dihydroxy-5-methyl-10-oxo-9-oxoniumylidene-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-1-anthracenyl]oxy]aluminum hydrate IUPAC Name: oxidanium [6-carboxy-3-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxidocyclohexyl]oxy-2,4,7-trihydroxy-5-methyl-10-oxo-9-oxoniumylideneanthracen-1-yl]oxy-[6-carboxylato-2,7-dihydroxy-5-methyl-10-oxo-9-oxoniumylidene-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyanthracen-1-yl]oxyaluminum hydrate Traditional Name: oxonium [6-carboxy-3-(3,4-dihydroxy-5-methylol-2-oxido-cyclohexoxy)-2,4,7-trihydroxy-10-keto-5-methyl-9-oxoniumylidene-1-anthryl]oxy-[[6-carboxylato-2,7-dihydroxy-10-keto-5-methyl-9-oxoniumylidene-3-(2,3,4-trihydroxy-5-methylol-cyclohexoxy)-1-anthryl]oxy]aluminum hydrate Formula: C46H47AlO27+ MolecularWeight: 1058.830718

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=CC(=C1C(=O)O)O)C(=[OH+])C3=C(C2=O)C(=C(C(=C3O[Al]OC4=C5C(=CC(=C4O)OC6CC(C(C(C6O)O)O)CO)C(=O)C7=C(C(=C(C=C7C5=[OH+])O)C(=O)[O-])C)O)OC8CC(C(C(C8[O-])O)O)CO)O.[OH3+].O

Isomeric SMILES

CC1=C2C(=CC(=C1C(=O)O)O)C(=[OH+])C3=C(C2=O)C(=C(C(=C3O[Al]OC4=C5C(=CC(=C4O)OC6CC(C(C(C6O)O)O)CO)C(=O)C7=C(C(=C(C=C7C5=[OH+])O)C(=O)[O-])C)O)OC8CC(C(C(C8[O-])O)O)CO)O.[OH3+].O

InChI

InChI=1S/C23H21O13.C23H22O12.Al.2H2O/c1-5-10-7(3-8(25)11(5)23(34)35)15(27)12-13(17(10)29)19(31)22(21(33)18(12)30)36-9-2-6(4-24)14(26)20(32)16(9)28;1-6-13-8(3-10(25)14(6)23(33)34)18(28)15-9(17(13)27)4-12(19(29)21(15)31)35-11-2-7(5-24)16(26)22(32)20(11)30;;;/h3,6,9,14,16,20,24-26,30-33H,2,4H2,1H3,(H,34,35);3-4,7,11,16,20,22,24-26,29-32H,2,5H2,1H3,(H,33,34);;2*1H2/q-1;;+2;;