Scopafungin
[CAS# 11056-18-1]

Identification

• Name: Scopafungin
• Synonyms: 3-[[(13E,21Z,23E)-19-[(E)-1,3-Dimethyl-11-[(N'-Methylcarbamimidoyl)Amino]Undec-7-Enyl]-1,3,7,9,11,15,25,27,29,35,36-Undecahydroxy-4,8,12,16,20,26-Hexamethyl-17-Oxo-18,37-Dioxabicyclo[31.3.1]Heptatriaconta-13,21,23-Trien-31-Yl]Oxy]-3-Oxo-Propanoic Acid; 3-[[(13E,21Z,23E)-19-[(E)-11-[(Amino-Methyliminomethyl)Amino]-1,3-Dimethylundec-7-Enyl]-1,3,7,9,11,15,25,27,29,35,36-Undecahydroxy-4,8,12,16,20,26-Hexamethyl-17-Oxo-18,37-Dioxabicyclo[31.3.1]Heptatriaconta-13,21,23-Trien-31-Yl]Oxy]-3-Oxopropanoic Acid; 3-[[(13E,21Z,23E)-19-[(E)-1,3-Dimethyl-11-[(N'-Methylcarbamimidoyl)Amino]Undec-7-Enyl]-1,3,7,9,11,15,25,27,29,35,36-Undecahydroxy-17-Keto-4,8,12,16,20,26-Hexamethyl-18,37-Dioxabicyclo[31.3.1]Heptatriaconta-13,21,23-Trien-31-Yl]Oxy]-3-Keto-Propionic Acid
• Molecular Formula: C₅₉H₁₀₃N₃O₁₈
• Molecular Weight: 1142.47
• CAS Registry Number: 11056-18-1
• SMILES: C(C(C2OC(=O)C(C(O)/C=C/C(C(O)CC(O)C(C(O)CCC(C(O)CC1(OC(CC(O)C1O)CC(OC(=O)CC(O)=O)CC(O)CC(O)C(C(O)\C=C\C=C/C2C)C)O)C)C)C)C)C)C(CCC\C=C\CCCNC(N)=NC)C
• InChI: 1S/C59H103N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)28-42(63)27-43(78-54(74)32-53(72)73)29-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-21,24,34-52,55-56,63-71,75,77H,12-14,17-18,22-23,25-33H2,1-9H3,(H,72,73)(H3,60,61,62)/b11-10+,19-15-,20-16+,24-21+
• InChIKey: VAYOSPAPALLOIO-GTGIXXMMSA-N

Properties

• Density: 1.265g/cm³ (Cal.)
• Boiling point: 1165.498°C at 760 mmHg (Cal.)
• Flash point: 658.669°C (Cal.)