ChemSpider 2D Image | (2R)-2-[(2R,5S,6R)-6-{(3E,5Z)-6-[(1S,3aR,4S,5S,7aS)-1-Ethyl-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-3,5-hexadien-3-yl}-5-methyltetrahydro-2H-pyran-2-yl]propanoic acid | C31H43NO4

(2R)-2-[(2R,5S,6R)-6-{(3E,5Z)-6-[(1S,3aR,4S,5S,7aS)-1-Ethyl-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-3,5-hexadien-3-yl}-5-methyltetrahydro-2H-pyran-2-yl]propanoic acid

  • Molecular FormulaC31H43NO4
  • Average mass493.677 Da
  • Monoisotopic mass493.319214 Da
  • ChemSpider ID78433522

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R)-2-[(2R,5S,6R)-6-{(3E,5Z)-6-[(1S,3aR,4S,5S,7aS)-1-Ethyl-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-3,5-hexadien-3-yl}-5-methyltetrahydro-2H-pyran-2-yl]propanoic acid [ACD/IUPAC Name]
(2R)-2-[(2R,5S,6R)-6-{(3E,5Z)-6-[(1S,3aR,4S,5S,7aS)-1-Ethyl-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-3,5-hexadien-3-yl}-5-methyltetrahydro-2H-pyran-2-yl]propansäure [German] [ACD/IUPAC Name]
2H-Pyran-2-acetic acid, 6-[(1E,3Z)-1-ethyl-4-[(1S,3aR,4S,5S,7aS)-1-ethyl-2,3,3a,4,5,7a-hexahydro-4-(1H-pyrrol-2-ylcarbonyl)-1H-inden-5-yl]-1,3-butadien-1-yl]tetrahydro-α,5-dimethyl-, (αR,2R,5S ,6R)- [ACD/Index Name]
Acide (2R)-2-[(2R,5S,6R)-6-{(3E,5Z)-6-[(1S,3aR,4S,5S,7aS)-1-éthyl-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-indén-5-yl]-3,5-hexadién-3-yl}-5-méthyltétrahydro-2H-pyran-2-yl]propanoïque [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 654.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 349.3±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 144.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.40
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 14070.74
ACD/KOC (pH 5.5): 15374.14
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 224.85
ACD/KOC (pH 7.4): 245.68
Polar Surface Area: 79 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 442.5±3.0 cm3

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