4-(2-Carboxy-6-Hydroxybenzoyl)-3,5-Dihydroxy-Benzoic Acid (3R,4R)-Hexahydro-3-[(4-Hydroxybenzoyl)Amino]-1H-Azepin-4-Yl Ester
[CAS# 63590-19-2]

Identification

• Name: 4-(2-Carboxy-6-Hydroxybenzoyl)-3,5-Dihydroxy-Benzoic Acid (3R,4R)-Hexahydro-3-[(4-Hydroxybenzoyl)Amino]-1H-Azepin-4-Yl Ester
• Synonyms: (4Z)-4-[(2-Carboxy-6-Hydroxy-Phenyl)-Hydroxy-Methylene]-3-Hydroxy-1-[(3R,4R)-3-[(4-Hydroxybenzoyl)Amino]-2,3,4,5-Tetrahydro-1H-Azepin-4-Yl]-5-Oxo-Cyclohex-2-Ene-1-Carboxylic Acid; (4Z)-4-[(2-Carboxy-6-Hydroxyphenyl)-Hydroxymethylene]-3-Hydroxy-1-[(3R,4R)-3-[[(4-Hydroxyphenyl)-Oxomethyl]Amino]-2,3,4,5-Tetrahydro-1H-Azepin-4-Yl]-5-Oxo-1-Cyclohex-2-Enecarboxylic Acid; (4Z)-4-[(2-Carboxy-6-Hydroxy-Phenyl)-Hydroxy-Methylene]-3-Hydroxy-1-[(3R,4R)-3-[(4-Hydroxybenzoyl)Amino]-2,3,4,5-Tetrahydro-1H-Azepin-4-Yl]-5-Keto-Cyclohex-2-Ene-1-Carboxylic Acid
• Molecular Formula: C₂₈H₂₆N₂O₁₀
• Molecular Weight: 550.52
• CAS Registry Number: 63590-19-2
• SMILES: [C@@H]4(C1(CC(=O)\C(C(=C1)O)=C(O)\C2=C(C=CC=C2O)C(O)=O)C(O)=O)[C@@H](NC(=O)C3=CC=C(O)C=C3)CNC=CC4
• InChI: 1S/C28H26N2O10/c31-15-8-6-14(7-9-15)25(36)30-18-13-29-10-2-4-17(18)28(27(39)40)11-20(33)23(21(34)12-28)24(35)22-16(26(37)38)3-1-5-19(22)32/h1-3,5-11,17-18,29,31-33,35H,4,12-13H2,(H,30,36)(H,37,38)(H,39,40)/b24-23-/t17-,18-,28?/m0/s1
• InChIKey: AAHDJEGSJGYRGS-IHYXAKMNSA-N

Properties

• Density: 1.626g/cm³ (Cal.)
• Boiling point: 935.856°C at 760 mmHg (Cal.)
• Flash point: 519.787°C (Cal.)