(2S,3S,4S,5R,6S)-6-[2-[(3-Carboxy-2-Methylphenyl)Amino]Benzoyl]Oxy-3,4,5-Trihydroxyoxane-2-Carboxylic Acid
[CAS# 152832-30-9]

Identification

• Name: (2S,3S,4S,5R,6S)-6-[2-[(3-Carboxy-2-Methylphenyl)Amino]Benzoyl]Oxy-3,4,5-Trihydroxyoxane-2-Carboxylic Acid
• Synonyms: (2S,3S,4S,5R,6S)-6-[2-[(3-Carboxy-2-Methyl-Phenyl)Amino]Benzoyl]Oxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6S)-6-[[2-[(3-Carboxy-2-Methylphenyl)Amino]Phenyl]-Oxomethoxy]-3,4,5-Trihydroxy-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6S)-6-[2-[(3-Carboxy-2-Methyl-Phenyl)Amino]Phenyl]Carbonyloxy-3,4,5-Trihydroxy-Oxane-2-Carboxylic Acid
• Molecular Formula: C₂₁H₂₁NO₁₀
• Molecular Weight: 447.40
• CAS Registry Number: 152832-30-9
• SMILES: [C@@H]1([C@H](O)[C@@H](O)[C@H](O)[C@H](O1)C(=O)O)OC(C2=CC=CC=C2NC3=CC=CC(=C3C)C(=O)O)=O
• InChI: 1S/C21H21NO10/c1-9-10(18(26)27)6-4-8-12(9)22-13-7-3-2-5-11(13)20(30)32-21-16(25)14(23)15(24)17(31-21)19(28)29/h2-8,14-17,21-25H,1H3,(H,26,27)(H,28,29)/t14-,15-,16+,17-,21-/m0/s1
• InChIKey: QTCMFDMVQUHRND-QYRAFCHESA-N

Properties

• Density: 1.614g/cm³ (Cal.)
• Boiling point: 739.524°C at 760 mmHg (Cal.)
• Flash point: 401.05°C (Cal.)