3-[(13-{(8E)-12-[(Diaminomethylene)amino]-4-methyl-8-dodecen-2-yl}-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl)oxy]-3 -oxopropanoic acid
[CAS# 89989-28-6]

Identification

• Name: 3-[(13-{(8E)-12-[(Diaminomethylene)amino]-4-methyl-8-dodecen-2-yl}-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl)oxy]-3 -oxopropanoic acid
• Synonyms: Copiamycin, 54-demethyl-; Neocopiamycin; Neocopiamycin A
• Molecular Formula: C₅₃H₉₃N₃O₁₇
• Molecular Weight: 1044.31
• CAS Registry Number: 89989-28-6
• SMILES: O=C(O)CC(=O)OC1CC(O)CC(O)C(C)C(O)/C=C/C(C)C(OC(=O)/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(C1)CC(O)C2O)C(C)CC(C)CCC/C=C/CCC/N=C(\N)N
• InChI: 1S/C53H93N3O17/c1-30(14-12-10-8-9-11-13-21-56-52(54)55)22-34(5)50-33(4)16-19-41(59)35(6)43(61)24-37(57)23-38(71-49(68)28-47(65)66)25-39-26-45(63)51(69)53(70,73-39)29-46(64)32(3)15-18-40(58)36(7)44(62)27-42(60)31(2)17-20-48(67)72-50/h8-9,16-17,19-20,30-46,50-51,57-64,69-70H,10-15,18,21-29H2,1-7H3,(H,65,66)(H4,54,55,56)/b9-8+,19-16+,20-17-
• InChIKey: GZWCSBWYVZFWGF-KCKLBOIHSA-N

Properties

• Density: 1.299g/cm³ (Cal.)
• Boiling point: 1138.079°C at 760 mmHg (Cal.)
• Flash point: 642.087°C (Cal.)