(20-Ethyl-7,8-Dihydroxy-1alpha,6beta,16beta-Trimethoxy-14-Oxoaconitan-4-Yl)Methyl 2-[(3S)-3-Methyl-2,5-Dioxopyrrolidin-1-Yl]Benzoate
[CAS# 123497-99-4]

Identification

• Name: (20-Ethyl-7,8-Dihydroxy-1alpha,6beta,16beta-Trimethoxy-14-Oxoaconitan-4-Yl)Methyl 2-[(3S)-3-Methyl-2,5-Dioxopyrrolidin-1-Yl]Benzoate
• Synonyms: Aconitan-14-One, 7,8-Dihydroxy-20-Ethyl-4-(((2-(3-Methyl-2,5-Dioxo-1-Pyrrolidinyl)Benzoyl)Oxy)Methyl)-1,6,16-Trimethoxy-, (1-Alpha,4(S),6-Beta,16-Beta)-; Chebi:2992; Aconitan-14-One,7,8-Dihydroxy-20-Ethyl-4-(((2-(3-Methyl-2,5-Dioxo-1-Pyrrolidinyl)Benzoyl)Oxy)Methyl)-1,6,16-Trimethoxy-,(1-Alpha,4(S),6-Beta,16-Beta)-
• Molecular Formula: C₃₆H₄₆N₂O₁₀
• Molecular Weight: 666.77
• CAS Registry Number: 123497-99-4
• SMILES: [C@]136[C@@H]2[C@H](OC)[C@@](O)(C1N(C[C@@]2(CC[C@@H]3OC)COC(=O)C4=CC=CC=C4N5C(=O)[C@H](CC5=O)C)CC)[C@]8(O)[C@@H]7[C@H]6C[C@@H](C7=O)[C@@H](OC)C8
• InChI: 1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,28+,29-,32?,33-,34+,35-,36+/m0/s1
• InChIKey: VBFGMIUWGBSAGV-UCFHPTPSSA-N

Properties

• Density: 1.417g/cm³ (Cal.)
• Boiling point: 823.509°C at 760 mmHg (Cal.)
• Flash point: 451.842°C (Cal.)