ChemSpider 2D Image | (3S,4R,5R)-2-{4-[(1-Aminocyclohexyl)ethynyl]benzyl}-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]-1,2-oxazolidine-3-carboxamide | C32H47N3O4

(3S,4R,5R)-2-{4-[(1-Aminocyclohexyl)ethynyl]benzyl}-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]-1,2-oxazolidine-3-carboxamide

  • Molecular FormulaC32H47N3O4
  • Average mass537.733 Da
  • Monoisotopic mass537.356628 Da
  • ChemSpider ID9895523

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(3S,4R,5R)-2-{4-[(1-Aminocyclohexyl)ethinyl]benzyl}-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]-1,2-oxazolidin-3-carboxamid [German] [ACD/IUPAC Name]
(3S,4R,5R)-2-{4-[(1-Aminocyclohexyl)ethynyl]benzyl}-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]-1,2-oxazolidine-3-carboxamide [ACD/IUPAC Name]
(3S,4R,5R)-2-{4-[(1-Aminocyclohexyl)éthynyl]benzyl}-4-[(1S)-1-hydroxyéthyl]-5-(hydroxyméthyl)-N-[(2S,3S)-2,6,6-triméthylbicyclo[3.1.1]hept-3-yl]-1,2-oxazolidine-3-carboxamide [French] [ACD/IUPAC Name]
3-Isoxazolidinecarboxamide, 2-[[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]-, (3S,4R,5R)- [ACD/Index 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.610
Molar Refractivity: 152.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 3.26
ACD/KOC (pH 5.5): 19.64
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 155.62
ACD/KOC (pH 7.4): 938.02
Polar Surface Area: 108 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 441.2±5.0 cm3

Click to predict properties on the Chemicalize site


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