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436-77-1

Basic Information
CAS No.: 436-77-1
Name: 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,16aS)-
Article Data: 4
Cas Database
Molecular Structure:
Molecular Structure of 436-77-1 (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,16aS)-)
Formula: C37H40N2O6
Molecular Weight: 608.734
Synonyms: Berbaman-7-ol,6,6',12-trimethoxy-2,2'-dimethyl-, (1b)-;Fangchinoline (6CI,7CI,8CI);(+)-Fangchinoline;(+)-Limacine;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*,16aR*)]-;7-O-Demethyltetrandrine;Frangchinoline;NSC 77036;Fangchinoline;(1-beta)-2,2'-Dimethyl-6,6',12-trimethoxyberbaman-7-ol;
EINECS: N/A
Density: 1.204 g/cm3
Melting Point: 240~242℃
Boiling Point: 709.7 °C at 760 mmHg
Flash Point: 383 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 72.86000
LogP: 6.73520
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Specification

The systematic name of Fangchinoline is (1β)-6,6',12-trimethoxy-2,2'-dimethylberbaman-7-ol. With the CAS registry number 436-77-1, it is also named as 7-O-Demethyltetrandrine. The product's categories are Alkaloids; Reference Substance. In addition, its molecular formula is C37H40N2O6 and molecular weight is 608.72.

The other characteristics of Fangchinoline can be summarized as: (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: 68.71×10-24cm3; (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.

People can use the following data to convert to the molecule structure.
(1)SMILES: Oc7c(OC)cc4c5c7Oc1cc2c(cc1OC)CCN(C)[C@H]2Cc6ccc(Oc3cc(ccc3OC)C[C@@H]5N(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/t28-,29-/m0/s1
(3)InChIKey: IIQSJHUEZBTSAT-VMPREFPWBD

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 50mg/kg (50mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 24, Pg. 2413, 1976.