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CAS No.: | 477-19-0 |
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Name: | Lycorenine |
Molecular Structure: | |
Formula: | C18H23NO4 |
Molecular Weight: | 317.385 |
Synonyms: | (7α)-9,10-Dimethoxy-1-methyllycorenan-7-ol; |
Density: | 1.28 g/cm3 |
Melting Point: | 199-200oC |
Boiling Point: | 477.7 °C at 760 mmHg |
Flash Point: | 242.7 °C |
PSA: | 51.16000 |
LogP: | 2.14920 |
The [2]Benzopyrano[3,4-g]indol-7-ol,1,2,3,5,5a,7,11b,11c-octahydro-9,10-dimethoxy-1-methyl-, (5aR,7S,11bS,11cS)-, with the CAS registry number 477-19-0, is also known as (7α)-9,10-Dimethoxy-1-methyllycorenan-7-ol. This chemical's molecular formula is C18H23NO4 and molecular weight is 317.3795. What's more, its IUPAC name is (5aR,7S,11bS,11cS)-9,10-Dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indol-7-ol.
Physical properties about [2]Benzopyrano[3,4-g]indol-7-ol,1,2,3,5,5a,7,11b,11c-octahydro-9,10-dimethoxy-1-methyl-, (5aR,7S,11bS,11cS)- are: (1)ACD/LogP: 2.39; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.19; (4)ACD/LogD (pH 7.4): 1.5; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.92; (7)ACD/KOC (pH 5.5): 1.25; (8)ACD/KOC (pH 7.4): 60.59; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 40.16 Å2; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 86.4 cm3; (15)Molar Volume: 246.9 cm3; (16)Polarizability: 34.25×10-24 cm3; (17)Surface Tension: 54.4 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 242.7 °C; (20)Enthalpy of Vaporization: 78.12 kJ/mol; (21)Boiling Point: 477.7 °C at 760 mmHg; (22)Vapour Pressure: 6.23E-10 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O(c1cc3c(cc1OC)[C@@H](O)O[C@@H]4C/C=C2/CCN(C)[C@H]2[C@H]34)C
(2) InChI: InChI=1/C18H23NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-18,20H,5-7H2,1-3H3/t13-,16-,17-,18+/m1/s1
(3) InChIKey: VHYYSQODIQWPDO-PILAGYSTBA