ChemSpider 2D Image | 8-({4-[(2R,4S,6R)-4-[4-(Hydroxymethyl)phenyl]-6-({methyl[(1R)-1-(2-naphthyl)ethyl]amino}methyl)-1,3-dioxan-2-yl]benzyl}amino)-8-oxooctanoic acid | C40H48N2O6

8-({4-[(2R,4S,6R)-4-[4-(Hydroxymethyl)phenyl]-6-({methyl[(1R)-1-(2-naphthyl)ethyl]amino}methyl)-1,3-dioxan-2-yl]benzyl}amino)-8-oxooctanoic acid

  • Molecular FormulaC40H48N2O6
  • Average mass652.819 Da
  • Monoisotopic mass652.351257 Da
  • ChemSpider ID5107180

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

8-({4-[(2R,4S,6R)-4-[4-(Hydroxymethyl)phenyl]-6-({methyl[(1R)-1-(2-naphthyl)ethyl]amino}methyl)-1,3-dioxan-2-yl]benzyl}amino)-8-oxooctanoic acid [ACD/IUPAC Name]
8-({4-[(2R,4S,6R)-4-[4-(Hydroxymethyl)phenyl]-6-({methyl[(1R)-1-(2-naphthyl)ethyl]amino}methyl)-1,3-dioxan-2-yl]benzyl}amino)-8-oxooctansäure [German] [ACD/IUPAC Name]
Acide 8-({4-[(2R,4S,6R)-4-[4-(hydroxyméthyl)phényl]-6-({méthyl[(1R)-1-(2-naphtyl)éthyl]amino}méthyl)-1,3-dioxan-2-yl]benzyl}amino)-8-oxooctanoïque [French] [ACD/IUPAC Name]
Octanoic acid, 8-[[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl[(1R)-1-(2-naphthalenyl)ethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]amino]-8-oxo- [ACD/Index Name]
DIOX-H_002770

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

Density: 1.2±0.1 g/cm3
Boiling Point: 866.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.0±3.0 kJ/mol
Flash Point: 478.0±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 188.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 82.25
ACD/KOC (pH 5.5): 166.47
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 65.34
ACD/KOC (pH 7.4): 132.26
Polar Surface Area: 108 Å2
Polarizability: 74.9±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 553.1±3.0 cm3

Click to predict properties on the Chemicalize site


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