ChemSpider 2D Image | 2-[(14Z,16S,17S)-2-Oxo-4-(tetrahydro-2H-pyran-4-ylcarbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.0~6,11~]icosa-6,8,10,14-tetraen-17-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide | C31H44N4O5

2-[(14Z,16S,17S)-2-Oxo-4-(tetrahydro-2H-pyran-4-ylcarbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide

  • Molecular FormulaC31H44N4O5
  • Average mass552.705 Da
  • Monoisotopic mass552.331177 Da
  • ChemSpider ID65061199

  • 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

2-[(14Z,16S,17S)-2-Oxo-4-(tetrahydro-2H-pyran-4-ylcarbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-[(14Z,16S,17S)-2-Oxo-4-(tetrahydro-2H-pyran-4-ylcarbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide [ACD/IUPAC Name]
2-[(14Z,16S,17S)-2-Oxo-4-(tétrahydro-2H-pyran-4-ylcarbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tétraén-17-yl]-N-[2-(1-pyrrolidinyl)éthyl]acétamide [French] [ACD/IUPAC Name]
2H-5,9-Methano-1,9,12-benzoxadiazacyclopentadecine-6-acetamide, 5,6,7,8,10,11,12,13-octahydro-10-oxo-N-[2-(1-pyrrolidinyl)ethyl]-12-[(tetrahydro-2H-pyran-4-yl)carbonyl]-, (3Z,5S,6S)- [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: 806.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.3±3.0 kJ/mol
Flash Point: 441.6±34.3 °C
Index of Refraction: 1.605
Molar Refractivity: 153.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.95
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.72
Polar Surface Area: 91 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 445.4±5.0 cm3

Click to predict properties on the Chemicalize site


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