ChemSpider 2D Image | 1H-cyclopenta[a]cyclopropa[e]naphthalene-6a(7H)-propanoic acid, 1-[1-[(2R)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]decahydro-3a,9a-dimethyl-6-(1-methylethenyl)-, (1R,3aS,3bS,6S,6aR,7aS,9aR)- | C30H44O4

1H-cyclopenta[a]cyclopropa[e]naphthalene-6a(7H)-propanoic acid, 1-[1-[(2R)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]decahydro-3a,9a-dimethyl-6-(1-methylethenyl)-, (1R,3aS,3bS,6S,6aR,7aS,9aR)-

  • Molecular FormulaC30H44O4
  • Average mass468.668 Da
  • Monoisotopic mass468.323975 Da
  • ChemSpider ID24534172

  • defined stereocentres - 9 of 9 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-[(1S)-1-[(2R)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]decahydro-3a,9a-dimethyl-6-(1-methylethenyl)-, (1R,3aS,3bS,6S,6aR,7aS,9aR )- [ACD/Index Name]
1H-cyclopenta[a]cyclopropa[e]naphthalene-6a(7H)-propanoic acid, 1-[1-[(2R)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]decahydro-3a,9a-dimethyl-6-(1-methylethenyl)-, (1R,3aS,3bS,6S,6aR,7aS,9aR)-
3-[(1R,3aS,3bS,6S,6aR,7aS,9aR)-3a,9a-Dimethyl-1-{(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-6-(prop-1-en-2-yl)decahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoic acid
3-[(1R,3aS,3bS,6S,6aR,7aS,9aR)-6-Isopropenyl-3a,9a-dimethyl-1-{(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}decahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoic acid [ACD/IUPAC Name]
3-[(1R,3aS,3bS,6S,6aR,7aS,9aR)-6-Isopropenyl-3a,9a-dimethyl-1-{(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}decahydro-1H-cyclopenta[a]cyclopropa[e]naphthalin-6a(7H)-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(1R,3aS,3bS,6S,6aR,7aS,9aR)-6-isopropényl-3a,9a-diméthyl-1-{(1S)-1-[(2R)-5-méthyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]éthyl}décahydro-1H-cyclopenta[a]cyclopropa[e]naphtalén-6a(7H)-yl]propanoïque [French] [ACD/IUPAC Name]
(3S,3aR,4aS,6aR,7R,9aS,9bS)-7-[(1S)-1-[(2R)-3,6-Dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]decahydro
[136040-43-2] [RN]
136040-43-2 [RN]
3-[(1S,4R,5R,8S,9S,12S,13R)-4,8-Dimethyl-5-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 605.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.7 mmHg at 25°C
    Enthalpy of Vaporization: 98.3±6.0 kJ/mol
    Flash Point: 192.6±20.3 °C
    Index of Refraction: 1.555
    Molar Refractivity: 133.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.79
    ACD/LogD (pH 5.5): 6.63
    ACD/BCF (pH 5.5): 41582.88
    ACD/KOC (pH 5.5): 41943.94
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 667.76
    ACD/KOC (pH 7.4): 673.55
    Polar Surface Area: 64 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 45.1±5.0 dyne/cm
    Molar Volume: 415.4±5.0 cm3

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