Paulomycin A2
[CAS# 101411-68-1]

Identification

• Name: Paulomycin A2
• Synonyms: 5-[6-(Acetyloxymethyl)-3-Hydroxy-4-[5-Hydroxy-4-Methoxy-6-Methyl-5-[1-(2-Methylbutanoyloxy)Ethyl]Oxan-2-Yl]Oxy-5-(2-Isothiocyanatobut-2-Enoyloxy)Oxan-2-Yl]-2-Amino-5-Hydroxy-3,6-Dioxocyclohexene-1-Carboxylic Acid; 5-[6-(Acetoxymethyl)-3-Hydroxy-4-[5-Hydroxy-4-Methoxy-6-Methyl-5-[1-(2-Methylbutanoyloxy)Ethyl]Tetrahydropyran-2-Yl]Oxy-5-[(Z)-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-(2-Methylbutanoyloxy)Ethyl]Tetrahydropyran-2-Yl]Oxy-5-(2-Isothiocyanatobut-2-Enoyloxy)Tetrahydropyran-2-Yl]-2-Amino-5-Hydroxy-3,6-Dioxo-Cyclohexene-1-Carboxylic Acid
• Molecular Formula: C₃₄H₄₆N₂O₁₇S
• Molecular Weight: 786.80
• CAS Registry Number: 101411-68-1
• SMILES: S=C=NC(/C(OC1C(OC(C(C1OC2OC(C(C(OC(C(CC)C)=O)C)(O)C(C2)OC)C)O)C3(O)CC(=O)C(=C(C(O)=O)C3=O)N)COC(C)=O)=O)=C\C
• InChI: 1S/C34H46N2O17S/c1-8-14(3)31(43)50-16(5)34(46)15(4)49-22(10-21(34)47-7)52-27-25(39)29(33(45)11-19(38)24(35)23(28(33)40)30(41)42)51-20(12-48-17(6)37)26(27)53-32(44)18(9-2)36-13-54/h9,14-16,20-22,25-27,29,39,45-46H,8,10-12,35H2,1-7H3,(H,41,42)/b18-9-
• InChIKey: APOXLHGBQWCHJE-NVMNQCDNSA-N

Properties

• Density: 1.497g/cm³ (Cal.)
• Boiling point: 888.04°C at 760 mmHg (Cal.)
• Flash point: 490.869°C (Cal.)