ChemSpider 2D Image | {3-[(7E,12S,13Z)-4-Hydroxy-13-(3-hydroxy-4-methyl-5-oxo-2(5H)-furanylidene)-4,8,12-trimethyl-7-tridecen-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acetic acid | C27H39NO7

{3-[(7E,12S,13Z)-4-Hydroxy-13-(3-hydroxy-4-methyl-5-oxo-2(5H)-furanylidene)-4,8,12-trimethyl-7-tridecen-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acetic acid

  • Molecular FormulaC27H39NO7
  • Average mass489.601 Da
  • Monoisotopic mass489.272644 Da
  • ChemSpider ID24670769
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres


More details:






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

{3-[(7E,12S,13Z)-4-Hydroxy-13-(3-hydroxy-4-methyl-5-oxo-2(5H)-furanyliden)-4,8,12-trimethyl-7-tridecen-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}essigsäure [German] [ACD/IUPAC Name]
{3-[(7E,12S,13Z)-4-Hydroxy-13-(3-hydroxy-4-methyl-5-oxo-2(5H)-furanylidene)-4,8,12-trimethyl-7-tridecen-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acetic acid [ACD/IUPAC Name]
1H-Pyrrole-1-acetic acid, 2,5-dihydro-3-[(7E,12S,13Z)-4-hydroxy-13-(3-hydroxy-4-methyl-5-oxo-2(5H)-furanylidene)-4,8,12-trimethyl-7-tridecen-1-yl]-2-oxo- [ACD/Index Name]
Acide {3-[(7E,12S,13Z)-4-hydroxy-13-(3-hydroxy-4-méthyl-5-oxo-2(5H)-furanylidène)-4,8,12-triméthyl-7-tridécén-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acétique [French] [ACD/IUPAC Name]
8-HYDROXYIRCINIALACTAM A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 726.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.2±6.0 kJ/mol
Flash Point: 393.4±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 133.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.56
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 397.9±3.0 cm3

Click to predict properties on the Chemicalize site






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