ChemSpider 2D Image | 2-Hydroxy-5-{[2-(1H-indol-3-yl)ethyl]amino}-3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}-1,4-benzoquinone | C31H38N2O3

2-Hydroxy-5-{[2-(1H-indol-3-yl)ethyl]amino}-3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}-1,4-benzoquinone

  • Molecular FormulaC31H38N2O3
  • Average mass486.645 Da
  • Monoisotopic mass486.288239 Da
  • ChemSpider ID31130046

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-[[2-(1H-indol-3-yl)ethyl]amino]-3-[[(1R,2S,4aR,8aS)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl]methyl]- [ACD/Index Name]
2-Hydroxy-5-{[2-(1H-indol-3-yl)éthyl]amino}-3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tétraméthyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalényl]méthyl}-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-Hydroxy-5-{[2-(1H-indol-3-yl)ethyl]amino}-3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}-1,4-benzoquinone [ACD/IUPAC Name]
2-Hydroxy-5-{[2-(1H-indol-3-yl)ethyl]amino}-3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl]methyl}-1,4-benzochinon [German] [ACD/IUPAC Name]
5-epi-nakijiquinone T

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

Density: 1.2±0.1 g/cm3
Boiling Point: 662.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 354.3±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 142.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.30
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 1458.98
ACD/KOC (pH 5.5): 1575.48
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 81.79
ACD/KOC (pH 7.4): 88.32
Polar Surface Area: 82 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 401.2±5.0 cm3

Click to predict properties on the Chemicalize site


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