ChemSpider 2D Image | 3-[(2R,3S,4S)-2-Ethoxy-3-{2-[2-(2-hydroxyethoxy)ethoxy]ethyl}-6-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-ylcarbonyl)-3,4-dihydro-2H-pyran-4-yl]-4H-chromen-4-one | C33H47NO12

3-[(2R,3S,4S)-2-Ethoxy-3-{2-[2-(2-hydroxyethoxy)ethoxy]ethyl}-6-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-ylcarbonyl)-3,4-dihydro-2H-pyran-4-yl]-4H-chromen-4-one

  • Molecular FormulaC33H47NO12
  • Average mass649.726 Da
  • Monoisotopic mass649.309814 Da
  • ChemSpider ID5104132

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-[(2R,3S,4S)-2-Ethoxy-3-{2-[2-(2-hydroxyethoxy)ethoxy]ethyl}-6-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-ylcarbonyl)-3,4-dihydro-2H-pyran-4-yl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-[(2R,3S,4S)-2-Ethoxy-3-{2-[2-(2-hydroxyethoxy)ethoxy]ethyl}-6-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-ylcarbonyl)-3,4-dihydro-2H-pyran-4-yl]-4H-chromen-4-one [ACD/IUPAC Name]
3-[(2R,3S,4S)-2-Éthoxy-3-{2-[2-(2-hydroxyéthoxy)éthoxy]éthyl}-6-(1,4,7,10-tétraoxa-13-azacyclopentadécan-13-ylcarbonyl)-3,4-dihydro-2H-pyran-4-yl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-[(2R,3S,4S)-2-ethoxy-3,4-dihydro-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylcarbonyl)-2H-pyran-4-yl]- [ACD/Index Name]

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

DHPC1_004286 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 821.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.2±3.0 kJ/mol
Flash Point: 450.5±34.3 °C
Index of Refraction: 1.564
Molar Refractivity: 166.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -1.56
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.45
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.45
Polar Surface Area: 141 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 511.3±5.0 cm3

Click to predict properties on the Chemicalize site


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