(1a,14a,16b)-20-Ethyl-1,14,16-trimethoxyaconitane-4,8,9-triol 4-(2-acetylamino)benzoate)

The Lappaconitine, with the CAS registry number 32854-75-4, is also known as (1a,14a,16b)-20-Ethyl-1,14,16-trimethoxyaconitane-4,8,9-triol 4-(2-acetylamino)benzoate). This chemical's molecular formula is C₃₂H₄₄N₂O₈ and molecular weight is 584.70. What's more, its systematic name is (1α,14α,16β)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate. Its classification codes are: (1)Analgesics; (2)Analgesics, non-narcotic; (3)Anti-arrhythmia agents; (4)Cardiovascular Agents; (5)Central Nervous System Agents; (6)Drug / Therapeutic Agent; (7)Natural Product; (8)Peripheral Nervous System Agents; (9)Psychotropic Drugs; (10)Sensory System Agents.

Physical properties of Lappaconitine are: (1)ACD/LogP: 1.786; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.34; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 4.80; (6)ACD/BCF (pH 7.4): 13.11; (7)ACD/KOC (pH 5.5): 79.83; (8)ACD/KOC (pH 7.4): 218.18; (9)#H bond acceptors: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 126.79 Å²; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 152.546 cm³; (15)Molar Volume: 432.261 cm³; (16)Polarizability: 60.474×10^-24cm³; (17)Surface Tension: 62.6 dyne/cm; (18)Density: 1.353 g/cm³; (19)Flash Point: 389.665 °C; (20)Enthalpy of Vaporization: 110.528 kJ/mol; (21)Boiling Point: 720.699 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccccc1C(=O)O[C@@]27[C@@H]6[C@@]5(C(N(CC)C2)[C@@H]([C@]3(O)[C@@]4(O)[C@@H](OC)[C@@H]([C@@H](OC)C3)C[C@H]45)C6)[C@@H](OC)CC7)C
(2)Std. InChI: InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1
(3)Std. InChIKey: NWBWCXBPKTTZNQ-BAERZWJTSA-N

The toxicity data is as follows: