ChemSpider 2D Image | 4-(3-{[(2S,4aR,10bR)-5,5-Dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromen-8-yl]oxy}propyl)-1-(phenylacetyl)-4-piperidinecarboxylic acid | C39H47NO6

4-(3-{[(2S,4aR,10bR)-5,5-Dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromen-8-yl]oxy}propyl)-1-(phenylacetyl)-4-piperidinecarboxylic acid

  • Molecular FormulaC39H47NO6
  • Average mass625.794 Da
  • Monoisotopic mass625.340332 Da
  • ChemSpider ID68414930

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-(3-{[(2S,4aR,10bR)-5,5-Dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromen-8-yl]oxy}propyl)-1-(phenylacetyl)-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
4-(3-{[(2S,4aR,10bR)-5,5-Dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromen-8-yl]oxy}propyl)-1-(phenylacetyl)-4-piperidinecarboxylic acid [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-(2-phenylacetyl)-4-[3-[[(2S,4aR,10bR)-3,4,4a,10b-tetrahydro-5,5-dimethyl-2-(2-phenylethyl)-2H,5H-pyrano[3,2-c][1]benzopyran-8-yl]oxy]propyl]- [ACD/Index Name]
Acide 4-(3-{[(2S,4aR,10bR)-5,5-diméthyl-2-(2-phényléthyl)-3,4,4a,10b-tétrahydro-2H,5H-pyrano[3,2-c]chromén-8-yl]oxy}propyl)-1-(2-phénylacétyl)-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 777.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.7±3.0 kJ/mol
Flash Point: 424.2±32.9 °C
Index of Refraction: 1.569
Molar Refractivity: 176.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.83
ACD/LogD (pH 5.5): 6.71
ACD/BCF (pH 5.5): 43585.00
ACD/KOC (pH 5.5): 38660.88
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 684.84
ACD/KOC (pH 7.4): 607.47
Polar Surface Area: 85 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 540.2±3.0 cm3

Click to predict properties on the Chemicalize site


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