ChemSpider 2D Image | 3-[4-(3-{[(5Z)-7-{(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoyl]amino}propyl)-1-piperazinyl]propyl nitrate | C32H49ClN4O8

3-[4-(3-{[(5Z)-7-{(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoyl]amino}propyl)-1-piperazinyl]propyl nitrate

  • Molecular FormulaC32H49ClN4O8
  • Average mass653.206 Da
  • Monoisotopic mass652.323914 Da
  • ChemSpider ID13084928

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-[4-(3-{[(5Z)-7-{(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoyl]amino}propyl)-1-piperazinyl]propyl nitrate [ACD/IUPAC Name]
3-[4-(3-{[(5Z)-7-{(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-Chlorphenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoyl]amino}propyl)-1-piperazinyl]propylnitrat [German] [ACD/IUPAC Name]
5-Heptenamide, 7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-N-[3-[4-[3-(nitrooxy)propyl]-1-piperazinyl]propyl]-, (5Z)- [ACD/Index Name]
Nitrate de 3-[4-(3-{[(5Z)-7-{(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophénoxy)-3-hydroxy-1-butén-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoyl]amino}propyl)-1-pipérazinyl]propyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 820.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.9±3.0 kJ/mol
Flash Point: 449.7±34.3 °C
Index of Refraction: 1.586
Molar Refractivity: 174.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.02
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 31.24
ACD/KOC (pH 7.4): 313.77
Polar Surface Area: 161 Å2
Polarizability: 69.2±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 520.3±3.0 cm3

Click to predict properties on the Chemicalize site


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