ChemSpider 2D Image | N-(3-Acetylphenyl)-3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl}-5-phenyl-1,3-dioxan-2-yl]benzamide | C38H40N2O6

N-(3-Acetylphenyl)-3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl}-5-phenyl-1,3-dioxan-2-yl]benzamide

  • Molecular FormulaC38H40N2O6
  • Average mass620.734 Da
  • Monoisotopic mass620.288635 Da
  • ChemSpider ID5113297
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

Benzamide, N-(3-acetylphenyl)-3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl]-5-phenyl-1,3-dioxan-2-yl]- [ACD/Index Name]
N-(3-Acetylphenyl)-3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl}-5-phenyl-1,3-dioxan-2-yl]benzamid [German] [ACD/IUPAC Name]
N-(3-Acetylphenyl)-3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl}-5-phenyl-1,3-dioxan-2-yl]benzamide [ACD/IUPAC Name]
N-(3-Acétylphényl)-3-[(4R,5S,6S)-4-[4-(hydroxyméthyl)phényl]-6-{[(2S)-2-(hydroxyméthyl)-1-pyrrolidinyl]méthyl}-5-phényl-1,3-dioxan-2-yl]benzamide [French] [ACD/IUPAC Name]

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

DIOX1_001687 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 751.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 408.0±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 177.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 2.74
ACD/KOC (pH 5.5): 10.90
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 85.86
ACD/KOC (pH 7.4): 341.92
Polar Surface Area: 108 Å2
Polarizability: 70.2±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 497.3±3.0 cm3

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