ChemSpider 2D Image | 16-{1-Hydroxy-2-[(3-isopropylbenzyl)amino]ethyl}-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione | C29H49N3O3

16-{1-Hydroxy-2-[(3-isopropylbenzyl)amino]ethyl}-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione

  • Molecular FormulaC29H49N3O3
  • Average mass487.718 Da
  • Monoisotopic mass487.377380 Da
  • ChemSpider ID24629779
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3s,14r,16s)-16-[(1r)-1-Hydroxy-2-{[3-(1-Methylethyl)benzyl]amino}ethyl]-3,4,14-Trimethyl-1,4-Diazacyclohexadecane-2,5-Dione
1,4-Diazacyclohexadecane-2,5-dione, 16-[1-hydroxy-2-[[[3-(1-methylethyl)phenyl]methyl]amino]ethyl]-3,4,14-trimethyl- [ACD/Index Name]
16-{1-Hydroxy-2-[(3-isopropylbenzyl)amino]ethyl}-3,4,14-trimethyl-1,4-diazacyclohexadecan-2,5-dion [German] [ACD/IUPAC Name]
16-{1-Hydroxy-2-[(3-isopropylbenzyl)amino]ethyl}-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione [ACD/IUPAC Name]
16-{1-Hydroxy-2-[(3-isopropylbenzyl)amino]éthyl}-3,4,14-triméthyl-1,4-diazacyclohexadécane-2,5-dione [French] [ACD/IUPAC Name]
BAV

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

Density: 1.0±0.1 g/cm3
Boiling Point: 689.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 370.6±28.7 °C
Index of Refraction: 1.494
Molar Refractivity: 143.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 7.81
ACD/KOC (pH 5.5): 27.55
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 374.99
ACD/KOC (pH 7.4): 1323.29
Polar Surface Area: 82 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 493.1±3.0 cm3

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