2-[2-(2-carboxyethyl)-6-[carboxymethyl-(1-oxidanyl-1-oxidanylidene-propan-2-yl)amino]-7-[2-[2-[carboxymethyl-(1-oxidanyl-1-oxidanylidene-propan-2-yl)amino]-5-methyl-phenoxy]ethoxy]-3-oxidanylidene-xanthen-9-yl]benzoic acid

Systemtic Name: 2-[2-(2-carboxyethyl)-6-[carboxymethyl-(1-oxidanyl-1-oxidanylidene-propan-2-yl)amino]-7-[2-[2-[carboxymethyl-(1-oxidanyl-1-oxidanylidene-propan-2-yl)amino]-5-methyl-phenoxy]ethoxy]-3-oxidanylidene-xanthen-9-yl]benzoic acid Openeye Name: 2-[2-(2-carboxyethyl)-6-[carboxymethyl-(2-hydroxy-1-methyl-2-oxo-ethyl)amino]-7-[2-[2-[carboxymethyl-(2-hydroxy-1-methyl-2-oxo-ethyl)amino]-5-methyl-phenoxy]ethoxy]-3-oxo-xanthen-9-yl]benzoic acid CAS Name: 2-[2-(2-carboxyethyl)-6-[carboxymethyl-(1-hydroxy-1-oxopropan-2-yl)amino]-7-[2-[2-[carboxymethyl-(1-hydroxy-1-oxopropan-2-yl)amino]-5-methylphenoxy]ethoxy]-3-oxo-9-xanthenyl]benzoic acid IUPAC Name: 2-[2-(2-carboxyethyl)-6-[carboxymethyl-(1-hydroxy-1-oxopropan-2-yl)amino]-7-[2-[2-[carboxymethyl-(1-hydroxy-1-oxopropan-2-yl)amino]-5-methylphenoxy]ethoxy]-3-oxoxanthen-9-yl]benzoic acid Traditional Name: 2-[2-(2-carboxyethyl)-6-[carboxymethyl-(2-hydroxy-2-keto-1-methyl-ethyl)amino]-7-[2-[2-[carboxymethyl-(2-hydroxy-2-keto-1-methyl-ethyl)amino]-5-methyl-phenoxy]ethoxy]-3-keto-xanthen-9-yl]benzoic acid Formula: C42H40N2O16 MolecularWeight: 828.7708

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)N(CC(=O)O)C(C)C(=O)O)OCCOC2=C(C=C3C(=C2)C(=C4C=C(C(=O)C=C4O3)CCC(=O)O)C5=CC=CC=C5C(=O)O)N(CC(=O)O)C(C)C(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1)N(CC(=O)O)C(C)C(=O)O)OCCOC2=C(C=C3C(=C2)C(=C4C=C(C(=O)C=C4O3)CCC(=O)O)C5=CC=CC=C5C(=O)O)N(CC(=O)O)C(C)C(=O)O

InChI

InChI=1S/C42H40N2O16/c1-21-8-10-29(43(19-37(48)49)22(2)40(52)53)34(14-21)58-12-13-59-35-16-28-32(17-30(35)44(20-38(50)51)23(3)41(54)55)60-33-18-31(45)24(9-11-36(46)47)15-27(33)39(28)25-6-4-5-7-26(25)42(56)57/h4-8,10,14-18,22-23H,9,11-13,19-20H2,1-3H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)