Ochratoxin C
[CAS# 4865-85-4]

Identification

• Name: Ochratoxin C
• Synonyms: Ethyl (2S)-2-[[(3R)-5-Chloro-8-Hydroxy-3-Methyl-1-Oxo-Isochroman-7-Carbonyl]Amino]-3-Phenyl-Propanoate; (2S)-2-[[[(3R)-5-Chloro-8-Hydroxy-3-Methyl-1-Oxo-7-Isochromanyl]-Oxomethyl]Amino]-3-Phenylpropanoic Acid Ethyl Ester; (2S)-2-[[(3R)-5-Chloro-8-Hydroxy-1-Keto-3-Methyl-Isochroman-7-Carbonyl]Amino]-3-Phenyl-Propionic Acid Ethyl Ester
• Molecular Formula: C₂₂H₂₂ClNO₆
• Molecular Weight: 431.87
• CAS Registry Number: 4865-85-4
• SMILES: [C@H](CC1=CC=CC=C1)(C(OCC)=O)NC(C2=C(C3=C(C(=C2)Cl)C[C@H](OC3=O)C)O)=O
• InChI: 1S/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)/t12-,17+/m1/s1
• InChIKey: BPZZWRPHVVDAPT-PXAZEXFGSA-N

Properties

• Density: 1.328g/cm³ (Cal.)
• Boiling point: 612.617°C at 760 mmHg (Cal.)
• Flash point: 324.299°C (Cal.)