ChemSpider 2D Image | (2S)-N-[(2E,4E,6S,7R)-7-{(2S,3S,4R,5R)-3,4-Dihydroxy-5-[(1E,3E,5E)-6-methyl-7-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-3-pyridinyl)-7-oxo-1,3,5-heptatrien-1-yl]tetrahydro-2-furanyl}-6-methoxy-5-methyl-2 ,4-octadien-1-yl]-2-{(2R,3R,4R,6S)-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-{(2S,3S,4R,5R)-3,4-Dihydroxy-5-[(1E,3E,5E)-6-methyl-7-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-3-pyridinyl)-7-oxo-1,3,5-heptatrien-1-yl]tetrahydro-2-furanyl}-6-methoxy-5-methyl-2 ,4-octadien-1-yl]-2-{(2R,3R,4R,6S)-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 ID32700717

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(2S)-N-[(2E,4E,6S,7R)-7-{(2S,3S,4R,5R)-3,4-Dihydroxy-5-[(1E,3E,5E)-6-methyl-7-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-3-pyridinyl)-7-oxo-1,3,5-heptatrien-1-yl]tetrahydro-2-furanyl}-6-methoxy-5-methyl-2 ,4-octadien-1-yl]-2-{(2R,3R,4R,6S)-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-{(2S,3S,4R,5R)-3,4-Dihydroxy-5-[(1E,3E,5E)-6-methyl-7-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-3-pyridinyl)-7-oxo-1,3,5-heptatrien-1-yl]tetrahydro-2-furanyl}-6-methoxy-5-methyl-2 ,4-octadien-1-yl]-2-{(2R,3R,4R,6S)-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-{(2S,3S,4R,5R)-3,4-Dihydroxy-5-[(1E,3E,5E)-6-méthyl-7-(1-méthyl-2,4-dioxo-1,2,3,4-tétrahydro-3-pyridinyl)-7-oxo-1,3,5-heptatrién-1-yl]tétrahydro-2-furanyl}-6-méthoxy-5-méthyl-2 ,4-octadién-1-yl]-2-{(2R,3R,4R,6S)-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]
Aurodox

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

Density: 1.3±0.1 g/cm3
Boiling Point: 973.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.7±6.0 kJ/mol
Flash Point: 542.3±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 223.0±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.18
ACD/KOC (pH 5.5): 634.98
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 11.14
ACD/KOC (pH 7.4): 119.52
Polar Surface Area: 212 Å2
Polarizability: 88.4±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 647.9±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement