CAS No.33889-68-8,Demethyl tetrandrine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	33889-68-8
Name:	Demethyl tetrandrine
Article Data:	4

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%.

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