5-[6-(Acetyloxymethyl)-4-[4,5-Dihydroxy-6-Methyl-5-[1-(2-Methylpropanoyloxy)Ethyl]Oxan-2-Yl]Oxy-3-Hydroxy-5-[(E)-2-Isothiocyanatobut-2-Enoyl]Oxyoxan-2-Yl]-2-Amino-5-Hydroxy-3,6-Dioxocyclohexene-1-Carboxylic Acid
[CAS# 113592-08-8]

Identification

• Name: 5-[6-(Acetyloxymethyl)-4-[4,5-Dihydroxy-6-Methyl-5-[1-(2-Methylpropanoyloxy)Ethyl]Oxan-2-Yl]Oxy-3-Hydroxy-5-[(E)-2-Isothiocyanatobut-2-Enoyl]Oxyoxan-2-Yl]-2-Amino-5-Hydroxy-3,6-Dioxocyclohexene-1-Carboxylic Acid
• Synonyms: 5-[6-(Acetoxymethyl)-4-[4,5-Dihydroxy-6-Methyl-5-[1-(2-Methylpropanoyloxy)Ethyl]Tetrahydropyran-2-Yl]Oxy-3-Hydroxy-5-[(E)-2-Isothiocyanatobut-2-Enoyl]Oxy-Tetrahydropyran-2-Yl]-2-Amino-5-Hydroxy-3,6-Dioxo-Cyclohexene-1-Carboxylic Acid; 5-[6-(Acetoxymethyl)-4-[[4,5-Dihydroxy-6-Methyl-5-[1-(2-Methyl-1-Oxopropoxy)Ethyl]-2-Tetrahydropyranyl]Oxy]-3-Hydroxy-5-[(E)-2-Isothiocyanato-1-Oxobut-2-Enoxy]-2-Tetrahydropyranyl]-2-Amino-5-Hydroxy-3,6-Dioxo-1-Cyclohexenecarboxylic Acid; 5-[6-(Acetoxymethyl)-4-[4,5-Dihydroxy-5-(1-Isobutyryloxyethyl)-6-Methyl-Tetrahydropyran-2-Yl]Oxy-3-Hydroxy-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: 113592-08-8
• SMILES: S=C=NC(/C(OC2C(OC1OC(C(O)(C(O)C1)C(OC(=O)C(C)C)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(34-11-52)30(43)51-24-18(10-46-15(6)35)49-27(31(44)9-17(36)22(33)21(26(31)39)28(40)41)23(38)25(24)50-20-8-19(37)32(45,13(4)47-20)14(5)48-29(42)12(2)3/h7,12-14,18-20,23-25,27,37-38,44-45H,8-10,33H2,1-6H3,(H,40,41)/b16-7+
• InChIKey: VUSAGQZKPBHCGW-FRKPEAEDSA-N

Properties

• Density: 1.564g/cm³ (Cal.)
• Boiling point: 894.782°C at 760 mmHg (Cal.)
• Flash point: 494.947°C (Cal.)