ChemSpider 2D Image | (1R,8R,9S,13S)-11-[2-(2-Methoxyphenyl)acryloyl]-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.0~2,7~.0~9,13~]pentadeca-2,4,6-triene-9-carboxylic acid | C32H31NO4

(1R,8R,9S,13S)-11-[2-(2-Methoxyphenyl)acryloyl]-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid

  • Molecular FormulaC32H31NO4
  • Average mass493.593 Da
  • Monoisotopic mass493.225311 Da
  • ChemSpider ID23146747
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,8R,9S,13S)-11-[2-(2-Methoxyphenyl)acryloyl]-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-trien-9-carbonsäure [German] [ACD/IUPAC Name]
(1R,8R,9S,13S)-11-[2-(2-Methoxyphenyl)acryloyl]-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid [ACD/IUPAC Name]
4,9-Ethano-3aH-benz[f]isoindole-3a-carboxylic acid, 1,2,3,4,9,9a-hexahydro-2-[2-(2-methoxyphenyl)-1-oxo-2-propen-1-yl]-9-(4-methylphenyl)-, (3aS,4R,9R,9aS)- [ACD/Index Name]
Acide (1R,8R,9S,13S)-11-[2-(2-méthoxyphényl)acryloyl]-1-(4-méthylphényl)-11-azatétracyclo[6.5.2.02,7.09,13]pentadéca-2,4,6-triène-9-carboxylique [French] [ACD/IUPAC Name]
(±)-11-[2-(2-methoxyphenyl)acryloyl]-1-(4-methylphenyl)-(1R,8R,9S,13S)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid (RPR130401)
(1R,8R,9S,13S)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid
CHEMBL446112
RPR-130401

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

Density: 1.3±0.1 g/cm3
Boiling Point: 723.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±3.0 kJ/mol
Flash Point: 391.4±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 141.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 884.90
ACD/KOC (pH 5.5): 1831.38
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 15.24
ACD/KOC (pH 7.4): 31.54
Polar Surface Area: 67 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 389.2±3.0 cm3

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