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| CAS No.: | 33889-68-8 |
|---|---|
| Name: | Demethyl tetrandrine |
| Molecular Structure: | |
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| Formula: | C37H40N2O6 |
| Molecular Weight: | 608.734 |
| Synonyms: | Berbaman-7-ol,6,6',12-trimethoxy-2,2'-dimethyl-;Thalrugosine (8CI);(+)-Thalrugosine;16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolin-22-ol,3,4,4a,5,16a,17,18,19-octahydro-12,21,26-trimethoxy-4,17-dimethyl-,[4aS-(4aR*,16aS*)]-;Isofangchinoline;NSC 277171;Thaligine;d-Isofangchinoline; |
| Density: | 1.204 g/cm3 |
| Boiling Point: | 709.7 °C at 760 mmHg |
| Flash Point: | 383 °C |
| PSA: | 72.86000 |
| LogP: | 6.73520 |
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Specification
The CAS register number of 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolin-22-ol,3,4,4a,5,16a,17,18,19-octahydro-12,21,26-trimethoxy-4,17-dimethyl-, (4aS,16aR)-(9CI) is 33889-68-8. It also can be called as Berbaman-7-ol,6,6',12-trimethoxy-2,2'-dimethyl- and the systematic name about this chemical is 6,6',12-trimethoxy-2,2'-dimethylberbaman-7-ol. The molecular formula about this chemical is C37H40N2O6 and the molecular weight is 608.731.
Physical properties about 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolin-22-ol,3,4,4a,5,16a,17,18,19-octahydro-12,21,26-trimethoxy-4,17-dimethyl-, (4aS,16aR)-(9CI) are: (1)ACD/LogP: 3.78; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.03; (4)ACD/LogD (pH 7.4): 3.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 75.27; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 465.68; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 61.86 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 173.32 cm3; (15)Molar Volume: 505.5 cm3; (16)Polarizability: 68.71x10-24cm3; (17)Surface Tension: 44.6 dyne/cm; (18)Density: 1.204 g/cm3; (19)Flash Point: 383 °C; (20)Enthalpy of Vaporization: 107.49 kJ/mol; (21)Boiling Point: 709.7 °C at 760 mmHg; (22)Vapour Pressure: 8.25E-21 mmHg at 25 °C.
Uses of 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolin-22-ol,3,4,4a,5,16a,17,18,19-octahydro-12,21,26-trimethoxy-4,17-dimethyl-, (4aS,16aR)-(9CI): it can be used to produce Thalrugosin. This reaction will need reagent of iodotrimethylsilane and solvent of CHCl3. The reaction time is 4 hours. The yield is about 20.6%.
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You can still convert the following datas into molecular structure:
(1)SMILES: Oc7c(OC)cc4c5c7Oc1cc2c(cc1OC)CCN(C)C2Cc6ccc(Oc3cc(ccc3OC)CC5N(C)CC4)cc6
(2)InChI: InChI=1/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3
(3)InChIKey: IIQSJHUEZBTSAT-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3
(5)Std. InChIKey: IIQSJHUEZBTSAT-UHFFFAOYSA-N