2-[2-(4-carboxyphenyl)-7-chloranyl-4-[[(6-methoxy-6-oxidanylidene-hexanoyl)amino]methyl]-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]-3,4,5,6-tetrakis(chloranyl)benzoic acid

Systemtic Name: 2-[2-(4-carboxyphenyl)-7-chloranyl-4-[[(6-methoxy-6-oxidanylidene-hexanoyl)amino]methyl]-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]-3,4,5,6-tetrakis(chloranyl)benzoic acid Openeye Name: 2-[2-(4-carboxyphenyl)-7-chloro-3-hydroxy-4-[[(6-methoxy-6-oxo-hexanoyl)amino]methyl]-6-oxo-xanthen-9-yl]-3,4,5,6-tetrachloro-benzoic acid CAS Name: 2-[2-(4-carboxyphenyl)-7-chloro-3-hydroxy-4-[[(6-methoxy-1,6-dioxohexyl)amino]methyl]-6-oxo-9-xanthenyl]-3,4,5,6-tetrachlorobenzoic acid IUPAC Name: 2-[2-(4-carboxyphenyl)-7-chloro-3-hydroxy-4-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-6-oxoxanthen-9-yl]-3,4,5,6-tetrachlorobenzoic acid Traditional Name: 2-[2-(4-carboxyphenyl)-7-chloro-3-hydroxy-6-keto-4-[[(6-keto-6-methoxy-hexanoyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrachloro-benzoic acid Formula: C35H24Cl5NO10 MolecularWeight: 795.83076

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCC(=O)NCC1=C2C(=CC(=C1O)C3=CC=C(C=C3)C(=O)O)C(=C4C=C(C(=O)C=C4O2)Cl)C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O

Isomeric SMILES

COC(=O)CCCCC(=O)NCC1=C2C(=CC(=C1O)C3=CC=C(C=C3)C(=O)O)C(=C4C=C(C(=O)C=C4O2)Cl)C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O

InChI

InChI=1S/C35H24Cl5NO10/c1-50-24(44)5-3-2-4-23(43)41-13-19-32(45)16(14-6-8-15(9-7-14)34(46)47)10-18-25(17-11-20(36)21(42)12-22(17)51-33(18)19)26-27(35(48)49)29(38)31(40)30(39)28(26)37/h6-12,45H,2-5,13H2,1H3,(H,41,43)(H,46,47)(H,48,49)