ChemSpider 2D Image | 5-epi-nakijiquinone S | C29H37NO4

5-epi-nakijiquinone S

  • Molecular FormulaC29H37NO4
  • Average mass463.608 Da
  • Monoisotopic mass463.272247 Da
  • ChemSpider ID30900746

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-[[2-(4-hydroxyphenyl)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-(4-hydroxyphényl)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-(4-hydroxyphenyl)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-(4-hydroxyphenyl)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 S

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

Density: 1.2±0.1 g/cm3
Boiling Point: 623.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 331.1±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 132.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 667.92
ACD/KOC (pH 5.5): 893.17
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 38.22
ACD/KOC (pH 7.4): 51.10
Polar Surface Area: 87 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 385.3±5.0 cm3

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