4-(3,5-dimethoxy-4-oxidanyl-phenyl)carbonyloxy-3-[(4-hydroxyphenyl)carbonylamino]azepane-1-carboxylic acid

Systemtic Name: 4-(3,5-dimethoxy-4-oxidanyl-phenyl)carbonyloxy-3-[(4-hydroxyphenyl)carbonylamino]azepane-1-carboxylic acid Openeye Name: 3-[(4-hydroxybenzoyl)amino]-4-(4-hydroxy-3,5-dimethoxy-benzoyl)oxy-azepane-1-carboxylic acid CAS Name: 4-[(4-hydroxy-3,5-dimethoxyphenyl)-oxomethoxy]-3-[[(4-hydroxyphenyl)-oxomethyl]amino]-1-azepanecarboxylic acid IUPAC Name: 3-[(4-hydroxybenzoyl)amino]-4-(4-hydroxy-3,5-dimethoxybenzoyl)oxyazepane-1-carboxylic acid Traditional Name: 3-[(4-hydroxybenzoyl)amino]-4-syringoyloxy-azepane-1-carboxylic acid Formula: C23H26N2O9 MolecularWeight: 474.46054

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1O)OC)C(=O)OC2CCCN(CC2NC(=O)C3=CC=C(C=C3)O)C(=O)O

Isomeric SMILES

COC1=CC(=CC(=C1O)OC)C(=O)OC2CCCN(CC2NC(=O)C3=CC=C(C=C3)O)C(=O)O

InChI

InChI=1S/C23H26N2O9/c1-32-18-10-14(11-19(33-2)20(18)27)22(29)34-17-4-3-9-25(23(30)31)12-16(17)24-21(28)13-5-7-15(26)8-6-13/h5-8,10-11,16-17,26-27H,3-4,9,12H2,1-2H3,(H,24,28)(H,30,31)