ChemSpider 2D Image | 3-[(1S,3aS,3bS,6R,6aR,7aS,9aR)-6-(3-Hydroxy-1-propen-2-yl)-3a,9a-dimethyl-1-[(2R)-6-methyl-5-hepten-2-yl]decahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoic acid | C30H48O3

3-[(1S,3aS,3bS,6R,6aR,7aS,9aR)-6-(3-Hydroxy-1-propen-2-yl)-3a,9a-dimethyl-1-[(2R)-6-methyl-5-hepten-2-yl]decahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoic acid

  • Molecular FormulaC30H48O3
  • Average mass456.700 Da
  • Monoisotopic mass456.360352 Da
  • ChemSpider ID113611018

  • 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)-1,5-dimethyl-4-hexen-1-yl]decahydro-6-[1-(hydroxymethyl)ethenyl]-3a,9a-dimethyl-, (1S,3aS,3bS,6R,6aR,7aS,9aR)- [ACD/Index Name]
3-[(1S,3aS,3bS,6R,6aR,7aS,9aR)-6-(3-Hydroxy-1-propen-2-yl)-3a,9a-dimethyl-1-[(2R)-6-methyl-5-hepten-2-yl]decahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoic acid [ACD/IUPAC Name]
3-[(1S,3aS,3bS,6R,6aR,7aS,9aR)-6-(3-Hydroxy-1-propen-2-yl)-3a,9a-dimethyl-1-[(2R)-6-methyl-5-hepten-2-yl]decahydro-1H-cyclopenta[a]cyclopropa[e]naphthalin-6a(7H)-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(1S,3aS,3bS,6R,6aR,7aS,9aR)-6-(3-hydroxy-1-propén-2-yl)-3a,9a-diméthyl-1-[(2R)-6-méthyl-5-heptén-2-yl]décahydro-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: 569.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.1±6.0 kJ/mol
Flash Point: 312.1±19.1 °C
Index of Refraction: 1.544
Molar Refractivity: 135.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 9.10
ACD/LogD (pH 5.5): 7.69
ACD/BCF (pH 5.5): 267491.50
ACD/KOC (pH 5.5): 158968.16
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 4295.50
ACD/KOC (pH 7.4): 2552.78
Polar Surface Area: 58 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 428.0±5.0 cm3

Click to predict properties on the Chemicalize site


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