ChemSpider 2D Image | (6aS)-1,2,3,9,10-Pentamethoxy-6-methyl-8-(4-{[(5S)-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl}phenoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline | C40H44N2O8

(6aS)-1,2,3,9,10-Pentamethoxy-6-methyl-8-(4-{[(5S)-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl}phenoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

  • Molecular FormulaC40H44N2O8
  • Average mass680.786 Da
  • Monoisotopic mass680.309753 Da
  • ChemSpider ID158229

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6aS)-1,2,3,9,10-Pentamethoxy-6-methyl-8-(4-{[(5S)-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin-5-yl]methyl}phenoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]chinolin [German] [ACD/IUPAC Name]
(6aS)-1,2,3,9,10-Pentaméthoxy-6-méthyl-8-(4-{[(5S)-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléin-5-yl]méthyl}phénoxy)-5,6,6a,7-tétrahydro-4H-dibenzo[de,g]quinoléine [French] [ACD/IUPAC Name]
(6aS)-1,2,3,9,10-Pentamethoxy-6-methyl-8-(4-{[(5S)-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl}phenoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline [ACD/IUPAC Name]
4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,3,9,10-pentamethoxy-6-methyl-8-(4-(((5S)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)methyl)phenoxy)-, (6aS)-
4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2,3,9,10-pentamethoxy-6-methyl-8-[4-[[(5S)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenoxy]-, (6aS)- [ACD/Index Name]
4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,3,9,10-pentamethoxy-6-methyl-8-(4-((5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)methyl)phenoxy)-, (S-(R*,R*))-
88313-34-2 [RN]
Thalifabine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 750.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 182.6±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 189.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 77.86
ACD/KOC (pH 5.5): 181.04
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 4970.40
ACD/KOC (pH 7.4): 11557.63
Polar Surface Area: 80 Å2
Polarizability: 75.2±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 546.7±3.0 cm3

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