Aconitine
[CAS# 8006-38-0]

Identification

• Name: Aconitine
• Synonyms: Aconitine, Amorphous; Mild Aconitate
• Molecular Formula: C₃₄H₄₇NO₁₁
• Molecular Weight: 645.75
• CAS Registry Number: 8006-38-0
• SMILES: [C@H]24C13[C@H]5[C@H]6[C@@](OC(=O)C)(C([C@H]1N(CC2(C(O)CC3OC)COC)CC)C4OC)C(O)C(OC)[C@@](O)(C5)C6OC(=O)C7=CC=CC=C7
• InChI: 1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20?,21?,22-,23?,24?,25-,26-,27?,28?,29?,31?,32-,33?,34-/m1/s1
• InChIKey: XFSBVAOIAHNAPC-SNMMDUFQSA-N

Properties

• Density: 1.379g/cm³ (Cal.)
• Boiling point: 717.214°C at 760 mmHg (Cal.)
• Flash point: 387.557°C (Cal.)