5-[6-(Acetyloxymethyl)-4-[4,5-Dihydroxy-6-Methyl-5-[1-(2-Methylbutanoyloxy)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# 113603-74-0]

Identification

• Name: 5-[6-(Acetyloxymethyl)-4-[4,5-Dihydroxy-6-Methyl-5-[1-(2-Methylbutanoyloxy)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-Methylbutanoyloxy)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-Oxobutoxy)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-6-Methyl-5-[1-(2-Methylbutanoyloxy)Ethyl]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: C₃₃H₄₄N₂O₁₇S
• Molecular Weight: 772.77
• CAS Registry Number: 113603-74-0
• SMILES: S=C=NC(/C(OC2C(OC1OC(C(O)(C(O)C1)C(OC(=O)C(CC)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/C33H44N2O17S/c1-7-13(3)30(43)49-15(5)33(46)14(4)48-21(9-20(33)38)51-26-24(39)28(32(45)10-18(37)23(34)22(27(32)40)29(41)42)50-19(11-47-16(6)36)25(26)52-31(44)17(8-2)35-12-53/h8,13-15,19-21,24-26,28,38-39,45-46H,7,9-11,34H2,1-6H3,(H,41,42)/b17-8+
• InChIKey: KDRLCZSKCPVIST-CAOOACKPSA-N

Properties

• Density: 1.542g/cm³ (Cal.)
• Boiling point: 899.948°C at 760 mmHg (Cal.)
• Flash point: 498.071°C (Cal.)