ChemSpider 2D Image | (2R)-2-[(2R,3R,3aS,6S,7S,9bS)-6-(2-Carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-heptenoic acid | C30H44O5

(2R)-2-[(2R,3R,3aS,6S,7S,9bS)-6-(2-Carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-heptenoic acid

  • Molecular FormulaC30H44O5
  • Average mass484.667 Da
  • Monoisotopic mass484.318878 Da
  • ChemSpider ID64849768

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R)-2-[(2R,3R,3aS,6S,7S,9bS)-6-(2-Carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-heptenoic acid [ACD/IUPAC Name]
(2R)-2-[(2R,3R,3aS,6S,7S,9bS)-6-(2-Carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalin-3-yl]-6-methyl-5-heptensäure [German] [ACD/IUPAC Name]
1H-Benz[e]indene-6-propanoic acid, 3-[(1R)-1-carboxy-5-methyl-4-hexen-1-yl]-2,3,3a,4,6,7,8,9b-octahydro-2-hydroxy-3a,6,9b-trimethyl-7-(1-methylethenyl)-, (2R,3R,3aS,6S,7S,9bS)- [ACD/Index Name]
Acide (2R)-2-[(2R,3R,3aS,6S,7S,9bS)-6-(2-carboxyéthyl)-2-hydroxy-7-isopropényl-3a,6,9b-triméthyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphtalén-3-yl]-6-méthyl-5-hepténoïque [French] [ACD/IUPAC Name]
(R)-2-((2R,3R,3aS,6S,7S,9bS)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl)-6-methylhept-5-enoic acid
137551-39-4 [RN]
MFCD02752658
poricoic acid B

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 661.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.3±6.0 kJ/mol
    Flash Point: 367.6±28.0 °C
    Index of Refraction: 1.561
    Molar Refractivity: 138.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.90
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 791.07
    ACD/KOC (pH 5.5): 1240.70
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 1.16
    ACD/KOC (pH 7.4): 1.82
    Polar Surface Area: 95 Å2
    Polarizability: 54.8±0.5 10-24cm3
    Surface Tension: 47.9±5.0 dyne/cm
    Molar Volume: 426.8±5.0 cm3

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