ChemSpider 2D Image | 3-{(3R,3aR,6S,9S,9bR)-9-Hydroxy-7-isopropenyl-3-[(2R)-5-methoxy-5-oxo-2-pentanyl]-3a,6,9b-trimethyl-5-oxo-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic acid | C28H42O6

3-{(3R,3aR,6S,9S,9bR)-9-Hydroxy-7-isopropenyl-3-[(2R)-5-methoxy-5-oxo-2-pentanyl]-3a,6,9b-trimethyl-5-oxo-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic acid

  • Molecular FormulaC28H42O6
  • Average mass474.629 Da
  • Monoisotopic mass474.298126 Da
  • ChemSpider ID78441179

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

1H-Benz[e]indene-3-butanoic acid, 6-(2-carboxyethyl)-2,3,3a,4,5,6,7,8,9,9b-decahydro-9-hydroxy-γ,3a,6,9b-tetramethyl-7-(1-methylethenyl)-5-oxo-, α-methyl ester, (γR,3R,3aR,6S,9S,9bR)- [ACD/Index Name]
3-{(3R,3aR,6S,9S,9bR)-9-Hydroxy-7-isopropenyl-3-[(2R)-5-methoxy-5-oxo-2-pentanyl]-3a,6,9b-trimethyl-5-oxo-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic acid [ACD/IUPAC Name]
3-{(3R,3aR,6S,9S,9bR)-9-Hydroxy-7-isopropenyl-3-[(2R)-5-methoxy-5-oxo-2-pentanyl]-3a,6,9b-trimethyl-5-oxo-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalin-6-yl}propansäure [German] [ACD/IUPAC Name]
Acide 3-{(3R,3aR,6S,9S,9bR)-9-hydroxy-7-isopropényl-3-[(2R)-5-méthoxy-5-oxo-2-pentanyl]-3a,6,9b-triméthyl-5-oxo-2,3,3a,4,5,6,7,8,9,9b-décahydro-1H-cyclopenta[a]naphtalén-6-yl}propanoïque [French] [ACD/IUPAC Name]
Fornicatin E

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

Density: 1.1±0.1 g/cm3
Boiling Point: 607.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.6±6.0 kJ/mol
Flash Point: 193.3±25.0 °C
Index of Refraction: 1.539
Molar Refractivity: 129.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 305.29
ACD/KOC (pH 5.5): 1136.02
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 4.80
ACD/KOC (pH 7.4): 17.87
Polar Surface Area: 101 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 413.6±5.0 cm3

Click to predict properties on the Chemicalize site


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