Paulomycin B
[CAS# 81988-76-3]

Identification

• Name: Paulomycin B
• Synonyms: (5R)-5-[6-(Acetoxymethyl)-3-Hydroxy-4-[5-Hydroxy-4-Methoxy-6-Methyl-5-[(1R)-1-(2-Methylpropanoyloxy)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; (5R)-5-[6-(Acetoxymethyl)-3-Hydroxy-4-[[5-Hydroxy-4-Methoxy-6-Methyl-5-[(1R)-1-(2-Methyl-1-Oxopropoxy)Ethyl]-2-Tetrahydropyranyl]Oxy]-5-[(Z)-2-Isothiocyanato-1-Oxobut-2-Enoxy]-2-Tetrahydropyranyl]-2-Amino-5-Hydroxy-3,6-Dioxo-1-Cyclohexenecarboxylic Acid; (5R)-5-[6-(Acetoxymethyl)-3-Hydroxy-4-[5-Hydroxy-5-[(1R)-1-Isobutyryloxyethyl]-4-Methoxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-5-[(Z)-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: 81988-76-3
• SMILES: S=C=NC(/C(OC2C(OC1OC(C(O)(C(OC)C1)[C@H](OC(=O)C(C)C)C)C)C(O)C(OC2COC(=O)C)[C@]3(O)CC(=O)C(=C(C3=O)C(O)=O)N)=O)=C\C
• InChI: 1S/C33H44N2O17S/c1-8-17(35-12-53)31(43)52-25-19(11-47-16(6)36)50-28(32(44)10-18(37)23(34)22(27(32)39)29(40)41)24(38)26(25)51-21-9-20(46-7)33(45,14(4)48-21)15(5)49-30(42)13(2)3/h8,13-15,19-21,24-26,28,38,44-45H,9-11,34H2,1-7H3,(H,40,41)/b17-8-/t14?,15-,19?,20?,21?,24?,25?,26?,28?,32+,33?/m1/s1
• InChIKey: LTHZTSCPJPCHJG-SXCIXCLQSA-N

Properties

• Density: 1.516g/cm³ (Cal.)
• Boiling point: 882.315°C at 760 mmHg (Cal.)
• Flash point: 487.406°C (Cal.)