ChemSpider 2D Image | (2E,4E,6E)-7-{3-Hydroxy-5-[(4E,6E)-8-{[(2S)-3-hydroxy-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}propanoyl]amino}-3-methoxy-4-methyl-4,6-octa
dien-2-yl]tetrahydro-2-furanyl}-2,4,6-heptatrienoic acid | C36H53NO11

(2E,4E,6E)-7-{3-Hydroxy-5-[(4E,6E)-8-{[(2S)-3-hydroxy-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}propanoyl]amino}-3-methoxy-4-methyl-4,6-octa dien-2-yl]tetrahydro-2-furanyl}-2,4,6-heptatrienoic acid

  • Molecular FormulaC36H53NO11
  • Average mass675.806 Da
  • Monoisotopic mass675.361877 Da
  • ChemSpider ID8755757
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 10 defined stereocentres


More details:






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

(2E,4E,6E)-7-{3-Hydroxy-5-[(4E,6E)-8-{[(2S)-3-hydroxy-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}propanoyl]amino}-3-methoxy-4-methyl-4,6-octa dien-2-yl]tetrahydro-2-furanyl}-2,4,6-heptatrienoic acid [ACD/IUPAC Name]
(2E,4E,6E)-7-{3-Hydroxy-5-[(4E,6E)-8-{[(2S)-3-hydroxy-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}propanoyl]amino}-3-methoxy-4-methyl-4,6-octa dien-2-yl]tetrahydro-2-furanyl}-2,4,6-heptatriensäure [German] [ACD/IUPAC Name]
Acide (2E,4E,6E)-7-{3-hydroxy-5-[(4E,6E)-8-{[(2S)-3-hydroxy-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}propanoyl]amino}-3-méthoxy-4-méthyl-4, 6-octadién-2-yl]tétrahydro-2-furanyl}-2,4,6-heptatriénoïque [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 884.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.9±6.0 kJ/mol
Flash Point: 488.4±34.3 °C
Index of Refraction: 1.611
Molar Refractivity: 186.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 2.49
ACD/KOC (pH 5.5): 30.25
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 195 Å2
Polarizability: 73.8±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 536.8±3.0 cm3

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