ChemSpider 2D Image | (4S,4aS,6S,8aS)-2-[(1R,2R,3R)-3-[(2R)-5-Ethyl-6-methyl-2-heptanyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone | C29H50O4

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

  • Molecular FormulaC29H50O4
  • Average mass462.705 Da
  • Monoisotopic mass462.370911 Da
  • ChemSpider ID40256796

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(4S,4aS,6S,8aS)-2-[(1R,2R,3R)-3-[(2R)-5-Éthyl-6-méthyl-2-heptanyl]-2-(2-hydroxyéthyl)-2-méthylcyclopentyl]-4,6-dihydroxy-8a-méthyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphtalénone [French] [ACD/IUPAC Name]
(4S,4aS,6S,8aS)-2-[(1R,2R,3R)-3-[(2R)-5-Ethyl-6-methyl-2-heptanyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone [ACD/IUPAC Name]
(4S,4aS,6S,8aS)-2-[(1R,2R,3R)-3-[(2R)-5-Ethyl-6-methyl-2-heptanyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalinon [German] [ACD/IUPAC Name]
1(4H)-Naphthalenone, 2-[(1R,2R,3R)-3-[(1R)-4-ethyl-1,5-dimethylhexyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a,5,6,7,8,8a-hexahydro-4,6-dihydroxy-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: 590.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.1±6.0 kJ/mol
Flash Point: 324.9±26.6 °C
Index of Refraction: 1.524
Molar Refractivity: 134.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 13405.56
ACD/KOC (pH 5.5): 31325.55
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13405.53
ACD/KOC (pH 7.4): 31325.48
Polar Surface Area: 78 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 439.2±3.0 cm3

Click to predict properties on the Chemicalize site


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