ChemSpider 2D Image | (11S,14S)-14-{(1R)-1-Hydroxy-2-[(3-isopropylbenzyl)amino]ethyl}-10,11-dimethyl-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(20),16,18-triene-9,12-dione | C31H45N3O4

(11S,14S)-14-{(1R)-1-Hydroxy-2-[(3-isopropylbenzyl)amino]ethyl}-10,11-dimethyl-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(20),16,18-triene-9,12-dione

  • Molecular FormulaC31H45N3O4
  • Average mass523.707 Da
  • Monoisotopic mass523.341003 Da
  • ChemSpider ID9737480

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(11S,14S)-14-{(1R)-1-Hydroxy-2-[(3-isopropylbenzyl)amino]ethyl}-10,11-dimethyl-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(20),16,18-trien-9,12-dion [German] [ACD/IUPAC Name]
(11S,14S)-14-{(1R)-1-Hydroxy-2-[(3-isopropylbenzyl)amino]ethyl}-10,11-dimethyl-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(20),16,18-triene-9,12-dione [ACD/IUPAC Name]
(11S,14S)-14-{(1R)-1-Hydroxy-2-[(3-isopropylbenzyl)amino]éthyl}-10,11-diméthyl-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(20),16,18-triène-9,12-dione [French] [ACD/IUPAC Name]
2-Oxa-10,13-diazabicyclo[14.3.1]eicosa-1(20),16,18-triene-9,12-dione, 14-[(1R)-1-hydroxy-2-[[[3-(1-methylethyl)phenyl]methyl]amino]ethyl]-10,11-dimethyl-, (11S,14S)- [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: 750.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.7±3.0 kJ/mol
Flash Point: 407.5±32.9 °C
Index of Refraction: 1.524
Molar Refractivity: 151.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 5.29
ACD/KOC (pH 5.5): 21.48
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 260.69
ACD/KOC (pH 7.4): 1058.86
Polar Surface Area: 91 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 494.0±3.0 cm3

Click to predict properties on the Chemicalize site


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