ChemSpider 2D Image | (6aS)-8-(4-{[(1S)-6-Hydroxy-7-methoxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl]methyl}phenoxy)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol | C39H44N2O8

(6aS)-8-(4-{[(1S)-6-Hydroxy-7-methoxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl]methyl}phenoxy)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol

  • Molecular FormulaC39H44N2O8
  • Average mass668.775 Da
  • Monoisotopic mass668.309753 Da
  • ChemSpider ID138868

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6aS)-8-(4-{[(1S)-6-Hydroxy-7-methoxy-2-methyl-1,2,3,4-tetrahydro-1-isochinolinyl]methyl}phenoxy)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]chinolin-9-ol [German] [ACD/IUPAC Name]
(6aS)-8-(4-{[(1S)-6-Hydroxy-7-méthoxy-2-méthyl-1,2,3,4-tétrahydro-1-isoquinoléinyl]méthyl}phénoxy)-1,2,3,10-tétraméthoxy-6-méthyl-5,6,6a,7-tétrahydro-4H-dibenzo[de,g]quinoléin-9-ol [French] [ACD/IUPAC Name]
(6aS)-8-(4-{[(1S)-6-Hydroxy-7-methoxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl]methyl}phenoxy)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol [ACD/IUPAC Name]
4H-Dibenzo[de,g]quinolin-9-ol, 5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-8-[4-[[(1S)-1,2,3,4-tetrahydro-6-hydroxy-7-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]-, (6aS)- [ACD/Index Name]
(6aS)-8-(4-{[(1S)-6-hydroxy-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
160568-13-8 [RN]
4H-Dibenzo(de,g)quinolin-9-ol, 5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-8-(4-((1,2,3,4-tetrahydro-6-hydroxy-7-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (S-(R*,R*))-
4H-Dibenzo[de,g]quinolin-9-ol,5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-8-[4-[(1,2,3,4-tetrahydro-6-hydroxy-7-methoxy-2-methyl-1-isoquinolinyl)methyl]phenoxy]-,[S-(R*,R*)]- (9CI)
6',8-Desmethylthalifaberine
Thalifaberidine

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_027040 [DBID]
NSC676431 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 764.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.3±3.0 kJ/mol
Flash Point: 416.3±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 187.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 26.25
ACD/KOC (pH 5.5): 83.85
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 1880.87
ACD/KOC (pH 7.4): 6007.70
Polar Surface Area: 102 Å2
Polarizability: 74.3±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 532.4±3.0 cm3

Click to predict properties on the Chemicalize site


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