ChemSpider 2D Image | (4S,4aS,6S,8aS)-4,6-Dihydroxy-2-[(1R,2S,3S)-3-[(2S)-2-hydroxy-5,6-dimethyl-2-heptanyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone | C28H48O5

(4S,4aS,6S,8aS)-4,6-Dihydroxy-2-[(1R,2S,3S)-3-[(2S)-2-hydroxy-5,6-dimethyl-2-heptanyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone

  • Molecular FormulaC28H48O5
  • Average mass464.678 Da
  • Monoisotopic mass464.350189 Da
  • ChemSpider ID40256795

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(4S,4aS,6S,8aS)-4,6-Dihydroxy-2-[(1R,2S,3S)-3-[(2S)-2-hydroxy-5,6-diméthyl-2-heptanyl]-2-(2-hydroxyéthyl)-2-méthylcyclopentyl]-8a-méthyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphtalénone [French] [ACD/IUPAC Name]
(4S,4aS,6S,8aS)-4,6-Dihydroxy-2-[(1R,2S,3S)-3-[(2S)-2-hydroxy-5,6-dimethyl-2-heptanyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone [ACD/IUPAC Name]
(4S,4aS,6S,8aS)-4,6-Dihydroxy-2-[(1R,2S,3S)-3-[(2S)-2-hydroxy-5,6-dimethyl-2-heptanyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalinon [German] [ACD/IUPAC Name]
1(4H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-4,6-dihydroxy-2-[(1R,2S,3S)-2-(2-hydroxyethyl)-3-[(1S)-1-hydroxy-1,4,5-trimethylhexyl]-2-methylcyclopentyl]-8a-methyl-, (4S,4aS,6S,8aS)- [ACD/Index 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: 611.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.1±6.0 kJ/mol
Flash Point: 337.6±28.0 °C
Index of Refraction: 1.540
Molar Refractivity: 131.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 545.47
ACD/KOC (pH 5.5): 3166.51
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 545.47
ACD/KOC (pH 7.4): 3166.51
Polar Surface Area: 98 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 417.8±3.0 cm3

Click to predict properties on the Chemicalize site


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