ChemSpider 2D Image | 2-{[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-Ethyl-3,4,9-trihydroxy-10-({(2S,3R,4S,6R)-3-hydroxy-4-[isopropyl(methyl)amino]-6-methyltetrahydro-2H-pyran-2-yl}oxy)-12-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy -4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-14-oxooxacyclotetradecan-6-yl]oxy}-N-methylacetamide | C42H78N2O14

2-{[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-Ethyl-3,4,9-trihydroxy-10-({(2S,3R,4S,6R)-3-hydroxy-4-[isopropyl(methyl)amino]-6-methyltetrahydro-2H-pyran-2-yl}oxy)-12-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy -4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-14-oxooxacyclotetradecan-6-yl]oxy}-N-methylacetamide

  • Molecular FormulaC42H78N2O14
  • Average mass835.074 Da
  • Monoisotopic mass834.545288 Da
  • ChemSpider ID24635958

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

2-{[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-Ethyl-3,4,9-trihydroxy-10-({(2S,3R,4S,6R)-3-hydroxy-4-[isopropyl(methyl)amino]-6-methyltetrahydro-2H-pyran-2-yl}oxy)-12-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy -4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-14-oxooxacyclotetradecan-6-yl]oxy}-N-methylacetamid [German] [ACD/IUPAC Name]
2-{[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-Ethyl-3,4,9-trihydroxy-10-({(2S,3R,4S,6R)-3-hydroxy-4-[isopropyl(methyl)amino]-6-methyltetrahydro-2H-pyran-2-yl}oxy)-12-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy -4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-14-oxooxacyclotetradecan-6-yl]oxy}-N-methylacetamide [ACD/IUPAC Name]
2-{[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-Éthyl-3,4,9-trihydroxy-10-({(2S,3R,4S,6R)-3-hydroxy-4-[isopropyl(méthyl)amino]-6-méthyltétrahydro-2H-pyran-2-yl}oxy)-12-{[(2R,4R,5S,6S)-5-hydroxy-4-méthoxy -4,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexaméthyl-14-oxooxacyclotétradécan-6-yl]oxy}-N-méthylacétamide [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: 899.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 148.5±6.0 kJ/mol
Flash Point: 498.0±34.3 °C
Index of Refraction: 1.533
Molar Refractivity: 217.7±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.10
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 13.80
Polar Surface Area: 215 Å2
Polarizability: 86.3±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 701.5±5.0 cm3

Click to predict properties on the Chemicalize site


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