4-[[[2-[(4-Amino-1,4-Dioxobutyl)Amino]Benzoyl]Oxy]Methyl]-20-Ethyl-1alpha,6beta,14alpha,16beta-Tetramethoxyaconitane-7,8-Diol
[CAS# 509-16-0]

Identification

• Name: 4-[[[2-[(4-Amino-1,4-Dioxobutyl)Amino]Benzoyl]Oxy]Methyl]-20-Ethyl-1alpha,6beta,14alpha,16beta-Tetramethoxyaconitane-7,8-Diol
• Synonyms: Aconitane-7,8-Diol,4-(((2-((4-Amino-1,4-Dioxobutyl)Amino)Benzoyl)Oxy)Methyl)-20-Ethyl-1,6,14,16-Tetramethoxy-, (1Alpha,6Beta,14Alpha,16Beta)-; Avadharidine; C08661
• Molecular Formula: C₃₆H₅₁N₃O₁₀
• Molecular Weight: 685.81
• CAS Registry Number: 509-16-0
• SMILES: [C@]135[C@@H]2[C@@H](OC)[C@@](O)(C1N(C[C@@]2(CC[C@@H]3OC)COC(=O)C4=CC=CC=C4NC(=O)CCC(=O)N)CC)[C@]7(O)[C@@H]6[C@H]5C[C@@H]([C@@H]6OC)[C@@H](OC)C7
• InChI: 1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30-,32?,33+,34-,35+,36-/m1/s1
• InChIKey: ZBALYAJAWGGUCX-OVHFASGNSA-N

Properties

• Density: 1.363g/cm³ (Cal.)
• Boiling point: 853.357°C at 760 mmHg (Cal.)
• Flash point: 469.894°C (Cal.)