ChemSpider 2D Image | Methyl 3-[(1aR,3aR,4S,6aS,6bS,7aS,10aS,10bR)-3a,6a-dimethyl-10-methylene-4-[(2S,5E)-6-methyl-7-oxo-5-hepten-2-yl]-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]prop
anoate | C31H44O5

Methyl 3-[(1aR,3aR,4S,6aS,6bS,7aS,10aS,10bR)-3a,6a-dimethyl-10-methylene-4-[(2S,5E)-6-methyl-7-oxo-5-hepten-2-yl]-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]prop anoate

  • Molecular FormulaC31H44O5
  • Average mass496.678 Da
  • Monoisotopic mass496.318878 Da
  • ChemSpider ID29420584
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






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

1H-Cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-propanoic acid, 4-[(1S,4E)-1,5-dimethyl-6-oxo-4-hexen-1-yl]dodecahydro-3a,6a-dimethyl-10-methylene-9-oxo-, methyl ester, (1aR,3aR,4S,6aS,6 bS,7aS,10aS,10bR)- [ACD/Index Name]
3-[(1aR,3aR,4S,6aS,6bS,7aS,10aS,10bR)-3a,6a-Diméthyl-10-méthylène-4-[(2S,5E)-6-méthyl-7-oxo-5-heptén-2-yl]-9-oxododécahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphto[2,3-b]furan-10b(2H)-yl]propanoate d e méthyle [French] [ACD/IUPAC Name]
Methyl 3-[(1aR,3aR,4S,6aS,6bS,7aS,10aS,10bR)-3a,6a-dimethyl-10-methylene-4-[(2S,5E)-6-methyl-7-oxo-5-hepten-2-yl]-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]prop anoate [ACD/IUPAC Name]
Methyl-3-[(1aR,3aR,4S,6aS,6bS,7aS,10aS,10bR)-3a,6a-dimethyl-10-methylen-4-[(2S,5E)-6-methyl-7-oxo-5-hepten-2-yl]-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]propa noat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 607.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 254.5±21.8 °C
Index of Refraction: 1.547
Molar Refractivity: 138.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 35114.84
ACD/KOC (pH 5.5): 62408.84
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 35114.84
ACD/KOC (pH 7.4): 62408.84
Polar Surface Area: 70 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 437.1±5.0 cm3

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