2,3-Didehydro-35-De[11-[[Imino(Methylamino)Methyl]Amino]-1,3-Dimethyl-7-Undecenyl]-28-Demethyl-3-Deoxy-35-[9-[[Imino(Methylamino)Methyl]Amino]-1-Methyl-5-Nonenyl]-30-Methylscopafungin
[CAS# 81545-42-8]

Identification

• Name: 2,3-Didehydro-35-De[11-[[Imino(Methylamino)Methyl]Amino]-1,3-Dimethyl-7-Undecenyl]-28-Demethyl-3-Deoxy-35-[9-[[Imino(Methylamino)Methyl]Amino]-1-Methyl-5-Nonenyl]-30-Methylscopafungin
• Synonyms: 3-[[(13E,15E,21Z,23E)-1,3,7,9,11,25,27,31,35,36-Decahydroxy-4,8,12,16,20,24-Hexamethyl-19-[(E)-10-[(N'-Methylcarbamimidoyl)Amino]Dec-6-En-2-Yl]-17-Oxo-18,37-Dioxabicyclo[31.3.1]Heptatriaconta-13,15,21,23-Tetraen-29-Yl]Oxy]-3-Oxopropanoic Acid; 3-[[(13E,15E,21E,23E)-1,3,7,9,11,25,27,31,35,36-Decahydroxy-4,8,12,16,20,24-Hexamethyl-19-[(E)-10-[(N'-Methylcarbamimidoyl)Amino]Dec-6-En-2-Yl]-17-Oxo-18,37-Dioxabicyclo[31.3.1]Heptatriaconta-13,15,21,23-Tetraen-29-Yl]Oxy]-3-Oxopropanoic Acid; 3-[[1,3,7,9,11,25,27,31,35,36-Decahydroxy-4,8,12,16,20,24-Hexamethyl-19-[(E)-1-Methyl-9-[(N'-Methylcarbamimidoyl)Amino]Non-5-Enyl]-17-Oxo-18,37-Dioxabicyclo[31.3.1]Heptatriaconta-13,15,21,23-Tetraen-29-Yl]Oxy]-3-Oxo-Propanoic Acid
• Molecular Formula: C₅₆H₉₅N₃O₁₇
• Molecular Weight: 1082.38
• CAS Registry Number: 81545-42-8
• SMILES: C(C(OC2CC(O)CC1OC(O)(C(O)C(O)C1)CC(O)C(CCC(O)C(C(O)CC(O)C(C)\C=C\C=C(C(OC(C(CCC\C=C\CCCNC(N)=NC)C)C(/C=C\C=C(C(O)CC(O)C2)/C)C)=O)/C)C)C)=O)C(O)=O
• InChI: 1S/C56H95N3O17/c1-33-18-15-20-37(5)52(36(4)17-13-11-9-10-12-14-24-59-55(57)58-8)75-54(72)38(6)21-16-19-34(2)46(64)30-47(65)39(7)44(62)23-22-35(3)49(67)32-56(73)53(71)48(66)29-43(76-56)27-40(60)25-42(26-41(61)28-45(33)63)74-51(70)31-50(68)69/h9-10,15-16,18-21,34-37,39-49,52-53,60-67,71,73H,11-14,17,22-32H2,1-8H3,(H,68,69)(H3,57,58,59)/b10-9+,19-16+,20-15-,33-18+,38-21+
• InChIKey: VVTOEWSNSYMJKD-SKQNMGSQSA-N