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CAS No.: | 77181-26-1 |
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Name: | Acetylaconitine |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C36H49NO12 |
Molecular Weight: | 687.785 |
Synonyms: | 3-Acetylaconitine;3-O-Acetylaconitine;Aconine 3,8-diacetate 14-benzoate;Aconitine 3-acetate;Aconitine3-monoacetate;Flaconitine; |
Density: | 1.36 g/cm3 |
Melting Point: | 196-197 °C |
Boiling Point: | 715.9 °C at 760 mmHg |
Flash Point: | 386.8 °C |
PSA: | 159.52000 |
LogP: | 1.15680 |
The Acetylaconitine with the cas number 77181-26-1 is also called Aconitane-3,8,13,14,15-pentol,20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3,8-diacetate 14-benzoate, (1a,3a,6a,14a,15a,16b)-. The systematic name is (16beta)-3,8-bis(acetyloxy)-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate. Its molecular formula is C36H49NO12.
The properties of the chemical are: (1)ACD/LogP: 0.95; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): 0.94; (5)ACD/BCF (pH 5.5): 2.34; (6)ACD/BCF (pH 7.4): 3.07; (7)ACD/KOC (pH 5.5): 59.22; (8)ACD/KOC (pH 7.4): 77.54; (9)#H bond acceptors: 13; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 137.52 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 172.69 cm3; (15)Molar Volume: 505.6 cm3; (16)Polarizability: 68.46×10-24cm3; (17)Surface Tension: 60.4 dyne/cm; (18)Enthalpy of Vaporization: 109.85 kJ/mol; (19)Vapour Pressure: 1.65×10-21 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@]24C7[C@H]1N(CC)CC6(C(OC(=O)C)CC(OC)C1([C@@H]5C[C@](O)([C@@H](OC)C2O)C(OC(=O)c3ccccc3)[C@H]45)[C@@H]6C7OC)COC)C
(2)InChI: InChI=1/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22?,23?,24-,25?,26?,27-,28-,29?,30?,31+,33?,34-,35?,36-/m1/s1
(3)InChIKey: RIPYIJVYDYCPKW-WEVHBWGYBR
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
dog | LDLo | intravenous | 30ug/kg (0.03mg/kg) | CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Zhongguo Yaolixue Yu Dulixue Zazhi. Vol. 1, Pg. 123, 1987. |
mouse | LD50 | intraperitoneal | 500ug/kg (0.5mg/kg) | Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 2, Pg. 170, 1981. | |
mouse | LD50 | intravenous | 400ug/kg (0.4mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Zhongguo Yaolixue Yu Dulixue Zazhi. Vol. 1, Pg. 123, 1987. |
mouse | LD50 | oral | 2500ug/kg (2.5mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: PLEURAL THICKENING GASTROINTESTINAL: NAUSEA OR VOMITING | Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 2, Pg. 83, 1981. |
mouse | LD50 | subcutaneous | 700ug/kg (0.7mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BEHAVIORAL: MUSCLE WEAKNESS | Zhongguo Yaolixue Yu Dulixue Zazhi. Vol. 1, Pg. 123, 1987. |
rabbit | LDLo | intramuscular | 200ug/kg (0.2mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MIOSIS (PUPILLARY CONSTRICTION): EYE CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE BEHAVIORAL: MUSCLE WEAKNESS | Zhongguo Yaolixue Yu Dulixue Zazhi. Vol. 1, Pg. 123, 1987. |
rabbit | LDLo | intravenous | 30ug/kg (0.03mg/kg) | CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) CARDIAC: CHANGE IN RATE | Zhongguo Yaolixue Yu Dulixue Zazhi. Vol. 1, Pg. 123, 1987. |
rat | LD50 | intraperitoneal | 310ug/kg (0.31mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Zhongguo Yaolixue Yu Dulixue Zazhi. Vol. 1, Pg. 123, 1987. |
rat | LD50 | oral | 2300ug/kg (2.3mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Zhongguo Yaolixue Yu Dulixue Zazhi. Vol. 1, Pg. 123, 1987. |
rat | LD50 | subcutaneous | 490ug/kg (0.49mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Zhongguo Yaolixue Yu Dulixue Zazhi. Vol. 1, Pg. 123, 1987. |
rat | LDLo | intravenous | 410mg/kg (410mg/kg) | Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal. Vol. 19, Pg. 641, 1984. |