ChemSpider 2D Image | (2S)-N-[(2E,4E,6S,7R)-7-{(3S,4S)-3,4-Dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydro-3-pyridinyl)-6-methyl-7-oxo-1,3,5-heptatrien-1-yl]tetrahydro-2-furanyl}-6-methoxy-5-methyl-2,4-octa dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-1,3-pentadien-1-yl]tetrahydro-2H-pyran-2-yl}butanamide | C44H62N2O12

(2S)-N-[(2E,4E,6S,7R)-7-{(3S,4S)-3,4-Dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydro-3-pyridinyl)-6-methyl-7-oxo-1,3,5-heptatrien-1-yl]tetrahydro-2-furanyl}-6-methoxy-5-methyl-2,4-octa dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-1,3-pentadien-1-yl]tetrahydro-2H-pyran-2-yl}butanamide

  • Molecular FormulaC44H62N2O12
  • Average mass810.969 Da
  • Monoisotopic mass810.430298 Da
  • ChemSpider ID21251161

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 11 defined stereocentres

More details:

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

(2S)-N-[(2E,4E,6S,7R)-7-{(3S,4S)-3,4-Dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydro-3-pyridinyl)-6-methyl-7-oxo-1,3,5-heptatrien-1-yl]tetrahydro-2-furanyl}-6-methoxy-5-methyl-2,4-octa dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-1,3-pentadien-1-yl]tetrahydro-2H-pyran-2-yl}butanamid [German] [ACD/IUPAC Name]
(2S)-N-[(2E,4E,6S,7R)-7-{(3S,4S)-3,4-Dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydro-3-pyridinyl)-6-methyl-7-oxo-1,3,5-heptatrien-1-yl]tetrahydro-2-furanyl}-6-methoxy-5-methyl-2,4-octa dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-1,3-pentadien-1-yl]tetrahydro-2H-pyran-2-yl}butanamide [ACD/IUPAC Name]
(2S)-N-[(2E,4E,6S,7R)-7-{(3S,4S)-3,4-Dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-méthyl-2-oxo-1,2-dihydro-3-pyridinyl)-6-méthyl-7-oxo-1,3,5-heptatrién-1-yl]tétrahydro-2-furanyl}-6-méthoxy-5-méthyl-2,4-octa dién-1-yl]-2-{2,3,4-trihydroxy-5,5-diméthyl-6-[(1E,3Z)-1,3-pentadién-1-yl]tétrahydro-2H-pyran-2-yl}butanamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 941.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 155.4±6.0 kJ/mol
Flash Point: 523.2±34.3 °C
Index of Refraction: 1.620
Molar Refractivity: 224.0±0.3 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 3.04
ACD/KOC (pH 5.5): 39.05
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 216 Å2
Polarizability: 88.8±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 637.7±3.0 cm3

Click to predict properties on the Chemicalize site


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