ChemSpider 2D Image | (2S)-N-[(2E,4E,6S,7R)-7-{(2R,3S,4R,5R)-3,4-Dihydroxy-5-[(1E,3E,5E,7E)-7-hydroxy-6-methyl-7-(1-methyl-2,4-dioxo-1,4-dihydro-3(2H)-pyridinylidene)-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 (non-preferred name) | C44H62N2O12

(2S)-N-[(2E,4E,6S,7R)-7-{(2R,3S,4R,5R)-3,4-Dihydroxy-5-[(1E,3E,5E,7E)-7-hydroxy-6-methyl-7-(1-methyl-2,4-dioxo-1,4-dihydro-3(2H)-pyridinylidene)-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 (non-preferred name)

  • Molecular FormulaC44H62N2O12
  • Average mass810.969 Da
  • Monoisotopic mass810.430298 Da
  • ChemSpider ID59700802

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2S)-N-[(2E,4E,6S,7R)-7-{(2R,3S,4R,5R)-3,4-Dihydroxy-5-[(1E,3E,5E,7E)-7-hydroxy-6-methyl-7-(1-methyl-2,4-dioxo-1,4-dihydro-3(2H)-pyridinyliden)-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 (non-preferred name) [German] [ACD/IUPAC Name]
(2S)-N-[(2E,4E,6S,7R)-7-{(2R,3S,4R,5R)-3,4-Dihydroxy-5-[(1E,3E,5E,7E)-7-hydroxy-6-methyl-7-(1-methyl-2,4-dioxo-1,4-dihydro-3(2H)-pyridinylidene)-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 (non-preferred name) [ACD/IUPAC Name]
(2S)-N-[(2E,4E,6S,7R)-7-{(2R,3S,4R,5R)-3,4-Dihydroxy-5-[(1E,3E,5E,7E)-7-hydroxy-6-méthyl-7-(1-méthyl-2,4-dioxo-1,4-dihydro-3(2H)-pyridinylidène)-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 (non-preferred name) [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: 975.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 161.1±6.0 kJ/mol
Flash Point: 543.7±34.3 °C
Index of Refraction: 1.618
Molar Refractivity: 224.1±0.3 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 5.45
ACD/KOC (pH 5.5): 59.28
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.02
Polar Surface Area: 216 Å2
Polarizability: 88.8±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 639.6±3.0 cm3

Click to predict properties on the Chemicalize site


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