Casimiroedine
[CAS 5853-02-1]

Identification

• Name: Casimiroedine
• Synonyms: (E)-N-Methyl-3-Phenyl-N-[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Imidazol-4-Yl]Ethyl]Prop-2-Enamide; (E)-N-Methyl-3-Phenyl-N-[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]-4-Imidazolyl]Ethyl]Prop-2-Enamide; (E)-N-Methyl-3-Phenyl-N-[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Imidazol-4-Yl]Ethyl]Acrylamide
• Molecular Formula: C₂₁H₂₇N₃O₆
• Molecular Weight: 417.46
• CAS Registry Number: 5853-02-1
• SMILES: [C@H]3([N]1C=NC(=C1)CCN(C(/C=C/C2=CC=CC=C2)=O)C)[C@@H]([C@@H](O)[C@@H]([C@H](O3)CO)O)O
• InChI: 1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1
• InChIKey: CSFQQZOIHVWGMN-BBAXEOEJSA-N

Properties

• Density: 1.377g/cm³ (Cal.)
• Boiling point: 777.824°C at 760 mmHg (Cal.)
• Flash point: 424.213°C (Cal.)