ChemSpider 2D Image | 8-[(4-{(2S,4S,6R)-4-[(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}benzyl)amino]-8-oxooctanoic acid | C38H48N2O8

8-[(4-{(2S,4S,6R)-4-[(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}benzyl)amino]-8-oxooctanoic acid

  • Molecular FormulaC38H48N2O8
  • Average mass660.796 Da
  • Monoisotopic mass660.341064 Da
  • ChemSpider ID5110996

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

8-[(4-{(2S,4S,6R)-4-[(6,7-Dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}benzyl)amino]-8-oxooctansäure [German] [ACD/IUPAC Name]
8-[(4-{(2S,4S,6R)-4-[(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}benzyl)amino]-8-oxooctanoic acid [ACD/IUPAC Name]
Acide 8-[(4-{(2S,4S,6R)-4-[(6,7-diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)méthyl]-6-[4-(hydroxyméthyl)phényl]-1,3-dioxan-2-yl}benzyl)amino]-8-oxooctanoïque [French] [ACD/IUPAC Name]
Octanoic acid, 8-[[[4-[(2S,4S,6R)-4-[(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]amino]-8-oxo- [ACD/Index Name]
DIOX-H_006586

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

Density: 1.2±0.1 g/cm3
Boiling Point: 881.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.2±3.0 kJ/mol
Flash Point: 487.0±34.3 °C
Index of Refraction: 1.579
Molar Refractivity: 182.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 6.38
ACD/KOC (pH 5.5): 32.59
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 2.29
ACD/KOC (pH 7.4): 11.71
Polar Surface Area: 127 Å2
Polarizability: 72.2±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 548.6±3.0 cm3

Click to predict properties on the Chemicalize site


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