ChemSpider 2D Image | 3-[(1R,3aS,3bS,6R,6aR,7aS,9aR)-1-[(2R)-1-Acetoxy-6-methyl-5-methylene-2-heptanyl]-6-(2-hydroxy-2-propanyl)-3a,9a-dimethyldecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoic acid | C33H54O5

3-[(1R,3aS,3bS,6R,6aR,7aS,9aR)-1-[(2R)-1-Acetoxy-6-methyl-5-methylene-2-heptanyl]-6-(2-hydroxy-2-propanyl)-3a,9a-dimethyldecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoic acid

  • Molecular FormulaC33H54O5
  • Average mass530.779 Da
  • Monoisotopic mass530.397095 Da
  • ChemSpider ID58133676

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1H-Cyclopenta[a]cyclopropa[e]naphthalene-6a(7H)-propanoic acid, 1-[(1R)-1-[(acetyloxy)methyl]-5-methyl-4-methylenehexyl]decahydro-6-(1-hydroxy-1-methylethyl)-3a,9a-dimethyl-, (1R,3aS,3bS,6R,6aR,7aS,9a R)- [ACD/Index Name]
3-[(1R,3aS,3bS,6R,6aR,7aS,9aR)-1-[(2R)-1-Acetoxy-6-methyl-5-methylen-2-heptanyl]-6-(2-hydroxy-2-propanyl)-3a,9a-dimethyldecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalin-6a(7H)-yl]propansäure [German] [ACD/IUPAC Name]
3-[(1R,3aS,3bS,6R,6aR,7aS,9aR)-1-[(2R)-1-Acetoxy-6-methyl-5-methylene-2-heptanyl]-6-(2-hydroxy-2-propanyl)-3a,9a-dimethyldecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoic acid [ACD/IUPAC Name]
Acide 3-[(1R,3aS,3bS,6R,6aR,7aS,9aR)-1-[(2R)-1-acétoxy-6-méthyl-5-méthylène-2-heptanyl]-6-(2-hydroxy-2-propanyl)-3a,9a-diméthyldécahydro-1H-cyclopenta[a]cyclopropa[e]naphtalén-6a(7H)-yl]propanoïque [French] [ACD/IUPAC 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: 622.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.7±6.0 kJ/mol
Flash Point: 187.9±18.1 °C
Index of Refraction: 1.533
Molar Refractivity: 151.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 8.16
ACD/LogD (pH 5.5): 6.94
ACD/BCF (pH 5.5): 71162.71
ACD/KOC (pH 5.5): 61615.50
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 1142.76
ACD/KOC (pH 7.4): 989.45
Polar Surface Area: 84 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 486.9±5.0 cm3

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