ChemSpider 2D Image | (2Z,6R)-6-[(3aS,3bS,6aR,7aS,9aR)-6a-(2-Carboxyethyl)-6-isopropenyl-3a,9a-dimethyldodecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-1-yl]-2-methyl-2-heptenoic acid | C30H46O4

(2Z,6R)-6-[(3aS,3bS,6aR,7aS,9aR)-6a-(2-Carboxyethyl)-6-isopropenyl-3a,9a-dimethyldodecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-1-yl]-2-methyl-2-heptenoic acid

  • Molecular FormulaC30H46O4
  • Average mass470.684 Da
  • Monoisotopic mass470.339600 Da
  • ChemSpider ID73986527

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(2Z,6R)-6-[(3aS,3bS,6aR,7aS,9aR)-6a-(2-Carboxyethyl)-6-isopropenyl-3a,9a-dimethyldodecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-1-yl]-2-methyl-2-heptenoic acid [ACD/IUPAC Name]
(2Z,6R)-6-[(3aS,3bS,6aR,7aS,9aR)-6a-(2-Carboxyethyl)-6-isopropenyl-3a,9a-dimethyldodecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalin-1-yl]-2-methyl-2-heptensäure [German] [ACD/IUPAC Name]
1H-Cyclopenta[a]cyclopropa[e]naphthalene-6a(7H)-propanoic acid, 1-[(1R,4Z)-5-carboxy-1-methyl-4-hexen-1-yl]decahydro-3a,9a-dimethyl-6-(1-methylethenyl)-, (3aS,3bS,6aR,7aS,9aR)- [ACD/Index Name]
Acide (2Z,6R)-6-[(3aS,3bS,6aR,7aS,9aR)-6a-(2-carboxyéthyl)-6-isopropényl-3a,9a-diméthyldodécahydro-1H-cyclopenta[a]cyclopropa[e]naphtalén-1-yl]-2-méthyl-2-hepténoïque [French] [ACD/IUPAC Name]
39111-07-4 [RN]
MFCD03427713
nigranoic acid

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 603.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.7 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±6.0 kJ/mol
    Flash Point: 332.5±20.5 °C
    Index of Refraction: 1.550
    Molar Refractivity: 135.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 9.20
    ACD/LogD (pH 5.5): 6.95
    ACD/BCF (pH 5.5): 51898.43
    ACD/KOC (pH 5.5): 32874.78
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 37.75
    ACD/KOC (pH 7.4): 23.91
    Polar Surface Area: 75 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 45.7±5.0 dyne/cm
    Molar Volume: 424.8±5.0 cm3

    Click to predict properties on the Chemicalize site


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