5-[6-(乙酰氧基甲基)-4-[4,5-二羟基-6-甲基-5-[1-(2-甲基丁酰基氧基)乙基]四氢吡喃-2-基]氧基-3-羟基-5-[(E)-2-异硫氰酸基丁-2-烯酰基]氧基四氢吡喃-2-基]-2-氨基-5-羟基-3,6-二氧代环己烯-1-羧酸
[CAS# 113603-74-0]

基本信息

• 产品名称: 5-[6-(乙酰氧基甲基)-4-[4,5-二羟基-6-甲基-5-[1-(2-甲基丁酰基氧基)乙基]四氢吡喃-2-基]氧基-3-羟基-5-[(E)-2-异硫氰酸基丁-2-烯酰基]氧基四氢吡喃-2-基]-2-氨基-5-羟基-3,6-二氧代环己烯-1-羧酸
• 英文名: 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
• 别名: 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
• 分子式: C₃₃H₄₄N₂O₁₇S
• 分子量: 772.77
• CAS 登录号: 113603-74-0
• 分子行输入简码 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
• 国际化学标识码 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+
• 国际化学标识检索码 InChIKey: KDRLCZSKCPVIST-CAOOACKPSA-N

物理化学性质

• 密度: 1.542g/cm³ （计算值）
• 沸点: 899.948°C at 760 mmHg （计算值）
• 闪点: 498.071°C （计算值）