5-[6-(Acetyloxymethyl)-3-Hydroxy-4-[5-Hydroxy-4-Methoxy-6-Methyl-5-(1-Propanoyloxyethyl)Oxan-2-Yl]Oxy-5-[(E)-2-Isothiocyanatobut-2-Enoyl]Oxyoxan-2-Yl]-2-Amino-5-Hydroxy-3,6-Dioxocyclohexene-1-Carboxylic Acid
[CAS# 113603-73-9]

Identification

• Name: 5-[6-(Acetyloxymethyl)-3-Hydroxy-4-[5-Hydroxy-4-Methoxy-6-Methyl-5-(1-Propanoyloxyethyl)Oxan-2-Yl]Oxy-5-[(E)-2-Isothiocyanatobut-2-Enoyl]Oxyoxan-2-Yl]-2-Amino-5-Hydroxy-3,6-Dioxocyclohexene-1-Carboxylic Acid
• Synonyms: 5-[6-(Acetoxymethyl)-3-Hydroxy-4-[5-Hydroxy-4-Methoxy-6-Methyl-5-(1-Propanoyloxyethyl)Tetrahydropyran-2-Yl]Oxy-5-[(E)-2-Isothiocyanatobut-2-Enoyl]Oxy-Tetrahydropyran-2-Yl]-2-Amino-5-Hydroxy-3,6-Dioxo-Cyclohexene-1-Carboxylic Acid; 5-[6-(Acetoxymethyl)-3-Hydroxy-4-[[5-Hydroxy-4-Methoxy-6-Methyl-5-[1-(1-Oxopropoxy)Ethyl]-2-Tetrahydropyranyl]Oxy]-5-[(E)-2-Isothiocyanato-1-Oxobut-2-Enoxy]-2-Tetrahydropyranyl]-2-Amino-5-Hydroxy-3,6-Dioxo-1-Cyclohexenecarboxylic Acid; 5-[6-(Acetoxymethyl)-3-Hydroxy-4-[5-Hydroxy-4-Methoxy-6-Methyl-5-(1-Propionyloxyethyl)Tetrahydropyran-2-Yl]Oxy-5-[(E)-2-Isothiocyanatobut-2-Enoyl]Oxy-Tetrahydropyran-2-Yl]-2-Amino-5-Hydroxy-3,6-Diketo-Cyclohexene-1-Carboxylic Acid
• Molecular Formula: C₃₂H₄₂N₂O₁₇S
• Molecular Weight: 758.75
• CAS Registry Number: 113603-73-9
• SMILES: S=C=NC(/C(OC2C(OC1OC(C(O)(C(OC)C1)C(OC(=O)CC)C)C)C(O)C(OC2COC(=O)C)C3(O)C(=O)C(=C(N)C(=O)C3)C(=O)O)=O)=C/C
• InChI: 1S/C32H42N2O17S/c1-7-16(34-12-52)30(42)51-25-18(11-46-15(5)35)49-28(31(43)10-17(36)23(33)22(27(31)39)29(40)41)24(38)26(25)50-21-9-19(45-6)32(44,14(4)48-21)13(3)47-20(37)8-2/h7,13-14,18-19,21,24-26,28,38,43-44H,8-11,33H2,1-6H3,(H,40,41)/b16-7+
• InChIKey: IAEYVQOVYXLKLD-FRKPEAEDSA-N

Properties

• Density: 1.534g/cm³ (Cal.)
• Boiling point: 880.896°C at 760 mmHg (Cal.)
• Flash point: 486.548°C (Cal.)