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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)- (77181-26-1)

Identification
Name: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)-
Synonyms:3-Acetylaconitine;3-O-Acetylaconitine;Aconine 3,8-diacetate 14-benzoate;Aconitine 3-acetate;Aconitine3-monoacetate;Flaconitine;
CAS:77181-26-1
Molecular Formula: C36H49NO12
Molecular Weight: 687.77
InChI: InChI=1/C36H49NO12.BrH/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;1H/t21-,22?,23?,24-,25?,26?,27-,28-,29?,30?,31?,33?,34-,35?,36-;/m1./s1
Molecular Structure: (C36H49NO12) 3-Acetylaconitine;3-O-Acetylaconitine;Aconine 3,8-diacetate 14-benzoate;Aconitine 3-acetate;Aconitin...
Properties
Density:1.36 g/cm3
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.
 

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