Aconitane-3,8,13,14,15-pentol,1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1a,3a,6a,14a,15a,16b)- (2752-64-9)

The Mesaconitine, with the CAS registry number 2752-64-9 and EINECS registry number 220-397-6, is also called Aconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1α,3α,6α,14α,15α,16β)-. It belongs to the product category of Miscellaneous Natural Products. And the molecular formula of the chemical is C₃₃H₄₅NO₁₁.

The characteristics of Mesaconitine are as followings: (1)ACD/LogP: 0.27; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.04; (4)ACD/LogD (pH 7.4): 0.26; (5)#H bond acceptors: 12; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 13; (8)Polar Surface Area: 153.45 Å²; (9)Index of Refraction: 1.618; (10)Molar Refractivity: 158.48 cm³; (11)Molar Volume: 452.2 cm³; (12)Polarizability: 62.82×10^-24cm³; (13)Surface Tension: 64.4 dyne/cm; (14)Density: 1.39 g/cm³; (15)Flash Point: 374.1 °C; (16)Enthalpy of Vaporization: 106.9 kJ/mol; (17)Boiling Point: 695 °C at 760 mmHg; (18)Vapour Pressure: 2.82E-20 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(=O)OC25C6C1N(C)CC7(COC)C(O)CC(OC)C1(C4CC(O)(C(O)C2OC)C(OC(=O)c3ccccc3)C45)C7C6OC
(2)InChI: InChI=1/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,26(37)28(33)43-6)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3
(3)InChIKey: FGEQLIZIOKTHQM-UHFFFAOYAG

The toxicity data is as follows: