ChemSpider 2D Image | 7-{[(3'-{(2S,4S,6R)-4-({[(2S)-2-Hydroxy-2-(3-hydroxyphenyl)ethyl](methyl)amino}methyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}-3-biphenylyl)methyl]amino}-7-oxoheptanoic acid | C41H48N2O8

7-{[(3'-{(2S,4S,6R)-4-({[(2S)-2-Hydroxy-2-(3-hydroxyphenyl)ethyl](methyl)amino}methyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}-3-biphenylyl)methyl]amino}-7-oxoheptanoic acid

  • Molecular FormulaC41H48N2O8
  • Average mass696.828 Da
  • Monoisotopic mass696.341064 Da
  • ChemSpider ID5110957

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

7-{[(3'-{(2S,4S,6R)-4-({[(2S)-2-Hydroxy-2-(3-hydroxyphenyl)ethyl](methyl)amino}methyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}-3-biphenylyl)methyl]amino}-7-oxoheptanoic acid [ACD/IUPAC Name]
7-{[(3'-{(2S,4S,6R)-4-({[(2S)-2-Hydroxy-2-(3-hydroxyphenyl)ethyl](methyl)amino}methyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}-3-biphenylyl)methyl]amino}-7-oxoheptansäure [German] [ACD/IUPAC Name]
Acide 7-{[(3'-{(2S,4S,6R)-4-({[(2S)-2-hydroxy-2-(3-hydroxyphényl)éthyl](méthyl)amino}méthyl)-6-[4-(hydroxyméthyl)phényl]-1,3-dioxan-2-yl}-3-biphénylyl)méthyl]amino}-7-oxoheptanoïque [French] [ACD/IUPAC Name]
Heptanoic acid, 7-[[[3'-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl][1,1'-biphenyl]-3-yl]methyl]amino]-7-oxo- [ACD/Index Name]
DIOX-H_006547

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

Density: 1.2±0.1 g/cm3
Boiling Point: 963.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.1±3.0 kJ/mol
Flash Point: 536.8±34.3 °C
Index of Refraction: 1.606
Molar Refractivity: 194.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 5.28
ACD/KOC (pH 5.5): 23.90
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 3.71
ACD/KOC (pH 7.4): 16.78
Polar Surface Area: 149 Å2
Polarizability: 77.0±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 563.7±3.0 cm3

Click to predict properties on the Chemicalize site


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