ChemSpider 2D Image | 4-[({3'-[(2S,4R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-({[(1R,2S)-1-hydroxy-1-phenyl-2-propanyl](methyl)amino}methyl)-1,3-dioxan-2-yl]-3-biphenylyl}methyl)amino]-4-oxobutanoic acid | C39H44N2O7

4-[({3'-[(2S,4R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-({[(1R,2S)-1-hydroxy-1-phenyl-2-propanyl](methyl)amino}methyl)-1,3-dioxan-2-yl]-3-biphenylyl}methyl)amino]-4-oxobutanoic acid

  • Molecular FormulaC39H44N2O7
  • Average mass652.776 Da
  • Monoisotopic mass652.314880 Da
  • ChemSpider ID5128789

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-[({3'-[(2S,4R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-({[(1R,2S)-1-hydroxy-1-phenyl-2-propanyl](methyl)amino}methyl)-1,3-dioxan-2-yl]-3-biphenylyl}methyl)amino]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[({3'-[(2S,4R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-({[(1R,2S)-1-hydroxy-1-phenyl-2-propanyl](methyl)amino}methyl)-1,3-dioxan-2-yl]-3-biphenylyl}methyl)amino]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-[({3'-[(2S,4R,6S)-4-[4-(hydroxyméthyl)phényl]-6-({[(1R,2S)-1-hydroxy-1-phényl-2-propanyl](méthyl)amino}méthyl)-1,3-dioxan-2-yl]-3-biphénylyl}méthyl)amino]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[[3'-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]methylamino]methyl]-1,3-dioxan-2-yl][1,1'-biphenyl]-3-yl]methyl]amino]-4-oxo- [ACD/Index Name]

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

DIOX2_015285 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 906.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.1±3.0 kJ/mol
Flash Point: 502.2±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 183.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 2.10
ACD/KOC (pH 5.5): 11.67
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 9.90
Polar Surface Area: 129 Å2
Polarizability: 72.6±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 532.6±3.0 cm3

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