ChemSpider 2D Image | N-(2-Acetamidoethyl)-2-[(14E,16S,17S)-8-{methyl[2-(2-pyridinyl)ethyl]amino}-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.0~6,11~]icosa-6,8,10,14-tetraen-17-yl]acetamide | C31H42N6O4

N-(2-Acetamidoethyl)-2-[(14E,16S,17S)-8-{methyl[2-(2-pyridinyl)ethyl]amino}-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide

  • Molecular FormulaC31H42N6O4
  • Average mass562.703 Da
  • Monoisotopic mass562.326782 Da
  • ChemSpider ID65321126

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2H-5,9-Methano-1,9,12-benzoxadiazacyclopentadecine-6-acetamide, N-[2-(acetylamino)ethyl]-5,6,7,8,10,11,12,13-octahydro-15-[methyl[2-(2-pyridinyl)ethyl]amino]-10-oxo-, (3E,5S,6S)- [ACD/Index Name]
N-(2-Acetamidoethyl)-2-[(14E,16S,17S)-8-{methyl[2-(2-pyridinyl)ethyl]amino}-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamid [German] [ACD/IUPAC Name]
N-(2-Acetamidoethyl)-2-[(14E,16S,17S)-8-{methyl[2-(2-pyridinyl)ethyl]amino}-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide [ACD/IUPAC Name]
N-(2-Acétamidoéthyl)-2-[(14E,16S,17S)-8-{méthyl[2-(2-pyridinyl)éthyl]amino}-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tétraén-17-yl]acétamide [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: 875.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.3±3.0 kJ/mol
Flash Point: 483.5±34.3 °C
Index of Refraction: 1.613
Molar Refractivity: 158.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.49
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.63
ACD/KOC (pH 7.4): 41.13
Polar Surface Area: 116 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 455.3±5.0 cm3

Click to predict properties on the Chemicalize site


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