[(1beta,5xi,6beta,9xi,10alpha,16beta,17xi)-14-Acetoxy-20-Ethyl-7,8-Dihydroxy-1,6,16-Trimethoxyaconitan-4-Yl]Methyl 2-Acetamidobenzoate
[CAS# 58480-81-2]

Identification

• Name: [(1beta,5xi,6beta,9xi,10alpha,16beta,17xi)-14-Acetoxy-20-Ethyl-7,8-Dihydroxy-1,6,16-Trimethoxyaconitan-4-Yl]Methyl 2-Acetamidobenzoate
• Synonyms: Aconitane-7,8-14-triol, 4-(((2-(acetylamino)benzoyl)oxy)methyl)-20-ethyl-1,6,16-trimethoxy-, 14-acetate, (1α,6β,14α,16β)-; Ajadine
• Molecular Formula: C₃₅H₄₈N₂O₁₀
• Molecular Weight: 656.76
• CAS Registry Number: 58480-81-2
• SMILES: O=C(Nc1ccccc1C(=O)OC[C@@]32C4[C@]5([C@H](OC)CC2)C(N(CC)C3)C(O)([C@H]4OC)[C@@]7(O)C[C@H](OC)[C@H]6CC5C7C6OC(=O)C)C
• InChI: 1S/C35H48N2O10/c1-7-37-16-32(17-46-30(40)20-10-8-9-11-23(20)36-18(2)38)13-12-25(44-5)34-22-14-21-24(43-4)15-33(41,26(22)27(21)47-19(3)39)35(42,31(34)37)29(45-6)28(32)34/h8-11,21-22,24-29,31,41-42H,7,12-17H2,1-6H3,(H,36,38)/t21-,22?,24+,25-,26?,27?,28?,29+,31?,32+,33-,34+,35?/m1/s1
• InChIKey: QFEWDYKEKVVRHZ-PFDZJBSASA-N

Properties

• Density: 1.358g/cm³ (Cal.)
• Boiling point: 771.935°C at 760 mmHg (Cal.)
• Flash point: 420.651°C (Cal.)