Basic information
- Name:
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)-
- Superlist Name:
- Mesaconitine
- CAS No.:
2752-64-9
- Molecular Structure:
- Formula:
- C33H45NO11
- Molecular Weight:
- 631.71
- Synonyms:
- Mesaconitine(6CI,7CI,8CI);NSC 77210;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)-;
- EINECS:
- 220-397-6
- Density:
- 1.39 g/cm3
- Boiling Point:
- 695 °C at 760 mmHg
- Flash Point:
- 374.1 °C
- Transport Information:
- UN 1544
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Specification
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:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LDLo | subcutaneous | 80ug/kg (0.08mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 23, Pg. 873, 1981. | |
| guinea pig | LDLo | subcutaneous | 40ug/kg (0.04mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 23, Pg. 873, 1981. | |
| mouse | LD50 | intraperitoneal | 213ug/kg (0.213mg/kg) | Yakugaku Zasshi. Journal of Pharmacy. Vol. 97, Pg. 359, 1977. | |
| mouse | LD50 | intravenous | 68ug/kg (0.068mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | European Journal of Pharmacology. Vol. 337, Pg. 165, 1997. |
| mouse | LD50 | oral | 1900ug/kg (1.9mg/kg) | Japanese Journal of Toxicology. Vol. 2, Pg. 225, 1989. | |
| mouse | LD50 | subcutaneous | 204ug/kg (0.204mg/kg) | Japanese Journal of Toxicology. Vol. 2, Pg. 225, 1989. | |
| rabbit | LDLo | subcutaneous | 100ug/kg (0.1mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 23, Pg. 873, 1981. |