ChemSpider 2D Image | (6aS)-8-(4-{[(1S)-5-Hydroxy-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl]methyl}phenoxy)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-ol | C40H46N2O9

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

  • Molecular FormulaC40H46N2O9
  • Average mass698.801 Da
  • Monoisotopic mass698.320313 Da
  • ChemSpider ID8547991

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6aS)-8-(4-{[(1S)-5-Hydroxy-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-1-isochinolinyl]methyl}phenoxy)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]chinolin-3-ol [German] [ACD/IUPAC Name]
(6aS)-8-(4-{[(1S)-5-Hydroxy-6,7-diméthoxy-2-méthyl-1,2,3,4-tétrahydro-1-isoquinoléinyl]méthyl}phénoxy)-1,2,9,10-tétraméthoxy-6-méthyl-5,6,6a,7-tétrahydro-4H-dibenzo[de,g]quinoléin-3-ol [French] [ACD/IUPAC Name]
(6aS)-8-(4-{[(1S)-5-Hydroxy-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl]methyl}phenoxy)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-ol [ACD/IUPAC Name]
4H-Dibenzo[de,g]quinolin-3-ol, 5,6,6a,7-tetrahydro-1,2,9,10-tetramethoxy-6-methyl-8-[4-[[(1S)-1,2,3,4-tetrahydro-5-hydroxy-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]-, (6aS)- [ACD/Index Name]
(6aS)-8-(4-{[(1S)-5-hydroxy-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL510732/
Thalifasine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 779.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.3±3.0 kJ/mol
Flash Point: 425.0±32.9 °C
Index of Refraction: 1.614
Molar Refractivity: 194.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 38.49
ACD/KOC (pH 5.5): 162.75
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1008.75
ACD/KOC (pH 7.4): 4264.95
Polar Surface Area: 112 Å2
Polarizability: 76.9±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 556.4±3.0 cm3

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