ChemSpider 2D Image | Methyl 3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-4-[(2R)-6-hydroxy-6-methyl-4-oxo-2-heptanyl]-3a,6a-dimethyl-10-methylene-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]
propanoate | C31H46O6

Methyl 3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-4-[(2R)-6-hydroxy-6-methyl-4-oxo-2-heptanyl]-3a,6a-dimethyl-10-methylene-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl] propanoate

  • Molecular FormulaC31H46O6
  • Average mass514.693 Da
  • Monoisotopic mass514.329468 Da
  • ChemSpider ID29414926
  • 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, dodecahydro-4-[(1R)-5-hydroxy-1,5-dimethyl-3-oxohexyl]-3a,6a-dimethyl-10-methylene-9-oxo-, methyl ester, (1aS,3aR,4R,6aS,6 bS,7aR,10aR,10bR)- [ACD/Index Name]
3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-4-[(2R)-6-Hydroxy-6-méthyl-4-oxo-2-heptanyl]-3a,6a-diméthyl-10-méthylène-9-oxododécahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphto[2,3-b]furan-10b(2H)-yl]propanoa te de méthyle [French] [ACD/IUPAC Name]
Methyl 3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-4-[(2R)-6-hydroxy-6-methyl-4-oxo-2-heptanyl]-3a,6a-dimethyl-10-methylene-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl] propanoate [ACD/IUPAC Name]
Methyl-3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-4-[(2R)-6-hydroxy-6-methyl-4-oxo-2-heptanyl]-3a,6a-dimethyl-10-methylen-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]p ropanoat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 627.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.4±6.0 kJ/mol
Flash Point: 196.4±16.7 °C
Index of Refraction: 1.548
Molar Refractivity: 140.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3383.87
ACD/KOC (pH 5.5): 11693.62
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3383.87
ACD/KOC (pH 7.4): 11693.62
Polar Surface Area: 90 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 441.4±5.0 cm3

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