302-27-2

Aconitine, its cas register number is 302-27-2. It also can be called Acetylbenzoylaconine. Aconitine is synthesized by the aconitum plant via terpenoid biosynthesis from mevalonic acid that polymerizes subsequent to phosphorylation. The systematic name of aconitine is (1α,3α,6α,14α,15α,16β)-8-acetyloxy-20-ethyl-3,13,15-trihydroxy-1,6-16-trimethoxy-4-(methoxymethyl)aconitanyl-14-benzoate. It has the chemical formula C₃₄H₄₇NO₁₁ and a molecular weight of 645.75 g/mol. In China, aconitine is also used as a herbal medicine against pain.

Physical properties about Aconitine are: (1)ACD/LogP: 0.867; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.57; (4)ACD/LogD (pH 7.4): 0.86; (5)ACD/BCF (pH 5.5): 1.34; (6)ACD/BCF (pH 7.4): 2.65; (7)ACD/KOC (pH 5.5): 35.29; (8)ACD/KOC (pH 7.4): 69.66; (9)#H bond acceptors: 12; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 14; (12)Index of Refraction: 1.614; (13)Molar Refractivity: 163.113 cm³; (14)Molar Volume: 468.236 cm³; (15)Polarizability: 64.663 10-24cm³; (16)Surface Tension: 63.3790016174316 dyne/cm; (17)Density: 1.379 g/cm³; (18)Flash Point: 387.557 °C; (19)Enthalpy of Vaporization: 110.034 kJ/mol; (20)Boiling Point: 717.214 °C at 760 mmHg

Uses of Aconitine: Aconitine was previously used as an antipyretic and analgesic and still has some limited application in herbal medicine although the narrow therapeutic index makes calculating appropriate dosage difficult.

When you are using this chemical, please be cautious about it as the following:
1. Avoid contact with skin;
2. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
3. Wear suitable protective clothing;
4. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;

You can still convert the following datas into molecular structure:
(1)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;
(2)InChIKey=XFSBVAOIAHNAPC-FZYWAKRPSA-N;
(3)SmilesC1[C@@H]2[C@]34[C@@H]5[C@@](C[N@]([C@@H]3[C@@H]([C@@H]5OC)[C@@]3([C@@H]2[C@H](OC(c2ccccc2)=O)[C@]1([C@H](OC)[C@H]3O)O)OC(C)=O)CC)([C@@H](O)C[C@@H]4OC)COC

The toxicity data is as follows: