5-(6-acetamidohexylcarbamoyl)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-(6-acetamidohexylcarbamoyl)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-(6-acetamidohexylcarbamoyl)-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[(6-acetamidohexylamino)-oxomethyl]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-(6-acetamidohexylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-(6-acetamidohexylcarbamoyl)-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C29H28N2O7 MolecularWeight: 516.54182

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCCCCCCNC(=O)C1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

Isomeric SMILES

CC(=O)NCCCCCCNC(=O)C1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

InChI

InChI=1S/C29H28N2O7/c1-17(32)30-12-4-2-3-5-13-31-28(35)18-6-9-21(24(14-18)29(36)37)27-22-10-7-19(33)15-25(22)38-26-16-20(34)8-11-23(26)27/h6-11,14-16,33H,2-5,12-13H2,1H3,(H,30,32)(H,31,35)(H,36,37)