CAS No.77181-26-1,Acetylaconitine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	77181-26-1
Name:	Acetylaconitine
Article Data:	2

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

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Specification

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.