ChemSpider 2D Image | 2-Methyl-2-propanyl (2S,3R)-3-(benzyl{[(1R,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-1-yl]methyl}amino)-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentanoate | C35H51NO4

2-Methyl-2-propanyl (2S,3R)-3-(benzyl{[(1R,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-1-yl]methyl}amino)-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentanoate

  • Molecular FormulaC35H51NO4
  • Average mass549.784 Da
  • Monoisotopic mass549.381836 Da
  • ChemSpider ID30659220

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,3R)-3-(Benzyl{[(1R,2R,4R)-2-méthoxy-7,7-diméthylbicyclo[2.2.1]hept-1-yl]méthyl}amino)-2-[(S)-hydroxy(phényl)méthyl]-4-méthylpentanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (2S,3R)-3-(benzyl{[(1R,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-1-yl]methyl}amino)-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2S,3R)-3-(benzyl{[(1R,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-1-yl]methyl}amino)-2-[(S)-hydroxy(phenyl)methyl]-4-methylpentanoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, β-hydroxy-α-[(1R)-1-[[[(1R,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-1-yl]methyl](phenylmethyl)amino]-2-methylpropyl]-, 1,1-dimethylethyl ester, (αS,βS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 619.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 328.3±31.5 °C
Index of Refraction: 1.561
Molar Refractivity: 162.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 8.23
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 1835.45
ACD/KOC (pH 5.5): 2047.85
ACD/LogD (pH 7.4): 6.85
ACD/BCF (pH 7.4): 77604.06
ACD/KOC (pH 7.4): 86584.45
Polar Surface Area: 59 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 503.1±5.0 cm3

Click to predict properties on the Chemicalize site


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