Paulomycin A
[CAS# 81988-77-4]

Identification

• Name: Paulomycin A
• Synonyms: (5S)-5-[(2R,3R,4S,5R,6R)-6-(Acetoxymethyl)-3-Hydroxy-4-[(2R,4R,5R,6S)-5-Hydroxy-4-Methoxy-6-Methyl-5-[(1S)-1-[(2S)-2-Methylbutanoyl]Oxyethyl]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; (5S)-5-[(2R,3R,4S,5R,6R)-6-(Acetoxymethyl)-3-Hydroxy-4-[[(2R,4R,5R,6S)-5-Hydroxy-4-Methoxy-6-Methyl-5-[(1S)-1-[(2S)-2-Methyl-1-Oxobutoxy]Ethyl]-2-Tetrahydropyranyl]Oxy]-5-[(Z)-2-Isothiocyanato-1-Oxobut-2-Enoxy]-2-Tetrahydropyranyl]-2-Amino-5-Hydroxy-3,6-Dioxo-1-Cyclohexenecarboxylic Acid; (5S)-5-[(2R,3R,4S,5R,6R)-6-(Acetoxymethyl)-3-Hydroxy-4-[(2R,4R,5R,6S)-5-Hydroxy-4-Methoxy-6-Methyl-5-[(1S)-1-[(2S)-2-Methylbutanoyl]Oxyethyl]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: C₃₄H₄₆N₂O₁₇S
• Molecular Weight: 786.80
• CAS Registry Number: 81988-77-4
• SMILES: S=C=NC(/C(O[C@H]2[C@@H](O[C@@H]1O[C@H]([C@](O)([C@H](OC)C1)[C@@H](OC(=O)[C@H](CC)C)C)C)[C@@H](O)[C@@H](O[C@@H]2COC(=O)C)[C@]3(O)C(=O)C(=C(N)C(=O)C3)C(=O)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-/t14-,15-,16-,20+,21+,22-,25+,26+,27-,29+,33+,34+/m0/s1
• InChIKey: APOXLHGBQWCHJE-VKJLMELXSA-N

Properties

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