China (Mainland)
Acetylaconitine CAS NO.77181-26-1
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- Product Details
Keywords
- 3-Acetylaconitine
- 3-Acetylaconitine
- 3-Acetylaconitine
Quick Details
- ProName: Acetylaconitine
- CasNo: 77181-26-1
- Application: The Acetylaconitine with the cas numbe...
- ProductionCapacity: Metric Ton/Day
- Purity: 99
- Transportation: The Acetylaconitine with the cas numbe...
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Superiority
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: 1.65×10-21mmHg 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-WE
Details
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: 1.65×10-21mmHg 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-WE