Methanone, [(1a,6a,14a,16b)-8-(acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl](4-methoxyphenyl)-

The Bulleyaconitine A, with the CAS number 107668-79-1, is also called Aconitane, methanone deriv.. The systematic name is Methanone, ((1-alpha,6-alpha,14-alpha,16-beta)-8-(acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl)(4-methoxyphenyl)-. Besides, its product categories are including natural plant extract.

The properties of the chemical are: (1)ACD/LogP: 1.05; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.21; (4)ACD/LogD (pH 7.4): 1.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.43; (7)ACD/KOC (pH 5.5): 12.9; (8)ACD/KOC (pH 7.4): 82.32; (9)#H bond acceptors: 10; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 101.99 Å²; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 164.71 cm³; (15)Molar Volume: 488.2 cm³; (16)Polarizability: 65.29×10^-24cm³; (17)Surface Tension: 54.9 dyne/cm; (18)Enthalpy of Vaporization: 106.34 kJ/mol; (19)Vapour Pressure: 4.82×10^-20 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC65C7C2N(CC)CC1(C(C2(C(OC)CC1)C4CC(O)(C(C(=O)c3ccc(OC)cc3)C45)C(OC)C6)C7OC)COC)C
(2)InChI: InChI=1/C35H49NO9/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(45-19(2)37,27(31(35)36)29(44-7)30(32)35)25(22)26(33)28(38)20-9-11-21(41-4)12-10-20/h9-12,22-27,29-31,39H,8,13-18H2,1-7H3
(3)InChIKey: YRECILNLFWZVRM-UHFFFAOYAR

The toxicity datas of this chemical are as follows: