ChemSpider 2D Image | 3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-3a,6a-Dimethyl-10-methylene-4-[(2R)-6-methyl-4-oxo-5-hepten-2-yl]-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]propanoic acid | C30H42O5

3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-3a,6a-Dimethyl-10-methylene-4-[(2R)-6-methyl-4-oxo-5-hepten-2-yl]-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]propanoic acid

  • Molecular FormulaC30H42O5
  • Average mass482.651 Da
  • Monoisotopic mass482.303223 Da
  • ChemSpider ID29415571
  • 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-[(1R)-1,5-dimethyl-3-oxo-4-hexen-1-yl]dodecahydro-3a,6a-dimethyl-10-methylene-9-oxo-, (1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR) - [ACD/Index Name]
3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-3a,6a-Dimethyl-10-methylen-4-[(2R)-6-methyl-4-oxo-5-hepten-2-yl]-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]propansäure [German] [ACD/IUPAC Name]
3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-3a,6a-Dimethyl-10-methylene-4-[(2R)-6-methyl-4-oxo-5-hepten-2-yl]-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]propanoic acid [ACD/IUPAC Name]
Acide 3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-3a,6a-diméthyl-10-méthylène-4-[(2R)-6-méthyl-4-oxo-5-heptén-2-yl]-9-oxododécahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphto[2,3-b]furan-10b(2H)-yl]propanoïq ue [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 644.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 207.3±15.3 °C
Index of Refraction: 1.561
Molar Refractivity: 133.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1119.68
ACD/KOC (pH 5.5): 2998.71
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 17.71
ACD/KOC (pH 7.4): 47.44
Polar Surface Area: 81 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 412.1±5.0 cm3

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