(1alpha,6alpha,10alpha,13alpha,14alpha,15alpha,16beta,17xi)-20-Ethyl-13,15-Dihydroxy-1,6,8,16-Tetramethoxy-4-(Methoxymethyl)Aconitan-14-Yl Benzoate
[CAS# 126266-35-1]

Identification

• Name: (1alpha,6alpha,10alpha,13alpha,14alpha,15alpha,16beta,17xi)-20-Ethyl-13,15-Dihydroxy-1,6,8,16-Tetramethoxy-4-(Methoxymethyl)Aconitan-14-Yl Benzoate
• Synonyms: Aconitane-13,14,15-triol, 20-ethyl-1,6,8,16-tetramethoxy-4-(methoxymethyl)-, 14-benzoate, (1α,6α,14α,15α,16β)-; Neojiangyouaconitine; NJYA
• Molecular Formula: C₃₃H₄₇NO₉
• Molecular Weight: 601.73
• CAS Registry Number: 126266-35-1
• SMILES: O=C(O[C@@H]4[C@@H]3[C@@]5(OC)C6C1N(CC)C[C@]2([C@H](C1([C@@H](OC)CC2)[C@H]3C[C@@]4(O)[C@@H](OC)[C@@H]5O)[C@H]6OC)COC)c7ccccc7
• InChI: 1S/C33H47NO9/c1-7-34-16-30(17-38-2)14-13-20(39-3)32-19-15-31(37)27(43-29(36)18-11-9-8-10-12-18)21(19)33(42-6,26(35)28(31)41-5)22(25(32)34)23(40-4)24(30)32/h8-12,19-28,35,37H,7,13-17H2,1-6H3/t19-,20-,21+,22?,23-,24+,25?,26-,27+,28-,30-,31-,32?,33+/m0/s1
• InChIKey: WXQMJWAPTHUPHW-NSEKAURHSA-N

Properties

• Density: 1.315g/cm³ (Cal.)
• Boiling point: 666.317°C at 760 mmHg (Cal.)
• Flash point: 356.776°C (Cal.)
• Refractive index: 1.601 (Cal.)