4-azanyl-1-[3-carboxy-4-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)phenyl]carbonyl-piperidine-4-carboxylic acid

Systemtic Name: 4-azanyl-1-[3-carboxy-4-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)phenyl]carbonyl-piperidine-4-carboxylic acid Openeye Name: 4-amino-1-[3-carboxy-4-(3-hydroxy-6-oxo-xanthen-9-yl)benzoyl]piperidine-4-carboxylic acid CAS Name: 4-amino-1-[[3-carboxy-4-(3-hydroxy-6-oxo-9-xanthenyl)phenyl]-oxomethyl]-4-piperidinecarboxylic acid IUPAC Name: 4-amino-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid Traditional Name: 4-amino-1-[3-carboxy-4-(3-hydroxy-6-keto-xanthen-9-yl)benzoyl]isonipecotic acid Formula: C27H22N2O8 MolecularWeight: 502.47218

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1(C(=O)O)N)C(=O)C2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O

Isomeric SMILES

C1CN(CCC1(C(=O)O)N)C(=O)C2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O

InChI

InChI=1S/C27H22N2O8/c28-27(26(35)36)7-9-29(10-8-27)24(32)14-1-4-17(20(11-14)25(33)34)23-18-5-2-15(30)12-21(18)37-22-13-16(31)3-6-19(22)23/h1-6,11-13,30H,7-10,28H2,(H,33,34)(H,35,36)