ChemSpider 2D Image | 2-Methoxy-4-{(1E)-3-[4-(nitrooxy)butoxy]-3-oxo-1-propen-1-yl}phenyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]-5-heptenoate | C36H53NO11

2-Methoxy-4-{(1E)-3-[4-(nitrooxy)butoxy]-3-oxo-1-propen-1-yl}phenyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]-5-heptenoate

  • Molecular FormulaC36H53NO11
  • Average mass675.806 Da
  • Monoisotopic mass675.361877 Da
  • ChemSpider ID9517813
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-(3-oxodécyl)cyclopentyl]-5-hepténoate de 2-méthoxy-4-{(1E)-3-[4-(nitrooxy)butoxy]-3-oxo-1-propén-1-yl}phényle [French] [ACD/IUPAC Name]
2-Methoxy-4-{(1E)-3-[4-(nitrooxy)butoxy]-3-oxo-1-propen-1-yl}phenyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]-5-heptenoate [ACD/IUPAC Name]
2-Methoxy-4-{(1E)-3-[4-(nitrooxy)butoxy]-3-oxo-1-propen-1-yl}phenyl-(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]-5-heptenoat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 774.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.3±3.0 kJ/mol
Flash Point: 422.4±32.9 °C
Index of Refraction: 1.538
Molar Refractivity: 182.1±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 3
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 6.59
ACD/BCF (pH 5.5): 59657.93
ACD/KOC (pH 5.5): 91202.09
ACD/LogD (pH 7.4): 6.59
ACD/BCF (pH 7.4): 59657.93
ACD/KOC (pH 7.4): 91202.09
Polar Surface Area: 174 Å2
Polarizability: 72.2±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 582.3±3.0 cm3

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