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

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

  • Molecular FormulaC44H62N2O12
  • Average mass810.969 Da
  • Monoisotopic mass810.430298 Da
  • ChemSpider ID4513381

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 11 defined stereocentres

More details:

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

(2S)-N-[(6R)-7-{(3S,4R)-3,4-Dihydroxy-5-[(1Z)-7-(2-hydroxy-1-methyl-4-oxo-1,4-dihydro-3-pyridinyl)-6-methyl-7-oxo-1,3,5-heptatrien-1-yl]tetrahydro-2-furanyl}-6-methoxy-5-methyl-2,4-octadien-1-yl]-2-[2 ,3,4-trihydroxy-5,5-dimethyl-6-(1,3-pentadien-1-yl)tetrahydro-2H-pyran-2-yl]butanamid [German] [ACD/IUPAC Name]
(2S)-N-[(6R)-7-{(3S,4R)-3,4-Dihydroxy-5-[(1Z)-7-(2-hydroxy-1-methyl-4-oxo-1,4-dihydro-3-pyridinyl)-6-methyl-7-oxo-1,3,5-heptatrien-1-yl]tetrahydro-2-furanyl}-6-methoxy-5-methyl-2,4-octadien-1-yl]-2-[2 ,3,4-trihydroxy-5,5-dimethyl-6-(1,3-pentadien-1-yl)tetrahydro-2H-pyran-2-yl]butanamide [ACD/IUPAC Name]
(2S)-N-[(6R)-7-{(3S,4R)-3,4-Dihydroxy-5-[(1Z)-7-(2-hydroxy-1-méthyl-4-oxo-1,4-dihydro-3-pyridinyl)-6-méthyl-7-oxo-1,3,5-heptatrién-1-yl]tétrahydro-2-furanyl}-6-méthoxy-5-méthyl-2,4-octadién-1-yl]-2-[2 ,3,4-trihydroxy-5,5-diméthyl-6-(1,3-pentadién-1-yl)tétrahydro-2H-pyran-2-yl]butanamide [French] [ACD/IUPAC Name]
Antibiotic X-5108

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

NSC233989 [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: 930.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 153.6±6.0 kJ/mol
Flash Point: 516.5±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: 2.48
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 2.80
ACD/KOC (pH 5.5): 36.81
ACD/LogD (pH 7.4): -0.54
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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