Senfolomycin B
[CAS# 11031-56-4]

Identification

• Name: Senfolomycin B
• Synonyms: 5-[6-(Acetoxymethyl)-3-Hydroxy-4-[5-Hydroxy-5-(1-Hydroxyethyl)-4-Methoxy-6-Methyl-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-5-(1-Hydroxyethyl)-4-Methoxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-5-[(Z)-2-Isothiocyanato-1-Oxobut-2-Enoxy]-2-Tetrahydropyranyl]-2-Amino-5-Hydroxy-3,6-Dioxo-1-Cyclohexenecarboxylic Acid; 5-[6-(Acetoxymethyl)-3-Hydroxy-4-[5-Hydroxy-5-(1-Hydroxyethyl)-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: C₂₉H₃₈N₂O₁₆S
• Molecular Weight: 702.68
• CAS Registry Number: 11031-56-4
• SMILES: S=C=NC(/C(OC2C(OC1OC(C(O)(C(OC)C1)C(O)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/C29H38N2O16S/c1-6-14(31-10-48)27(39)47-22-16(9-43-13(4)33)45-25(28(40)8-15(34)20(30)19(24(28)36)26(37)38)21(35)23(22)46-18-7-17(42-5)29(41,11(2)32)12(3)44-18/h6,11-12,16-18,21-23,25,32,35,40-41H,7-9,30H2,1-5H3,(H,37,38)/b14-6-
• InChIKey: HBWPSKYRTCNBSD-NSIKDUERSA-N

Properties

• Density: 1.594g/cm³ (Cal.)
• Boiling point: 880.952°C at 760 mmHg (Cal.)
• Flash point: 486.582°C (Cal.)