ChemSpider 2D Image | 2-[(2R,3R,3aR,5aR,6E,9aS,9bS)-3-[(2R,4E)-6-Acetoxy-2-hydroxy-6-methyl-3-oxo-4-hepten-2-yl]-6-(carboxymethylene)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-1H-cyclopenta[a]nap hthalen-7-yl]-2-methylpropanoic acid | C32H44O10

2-[(2R,3R,3aR,5aR,6E,9aS,9bS)-3-[(2R,4E)-6-Acetoxy-2-hydroxy-6-methyl-3-oxo-4-hepten-2-yl]-6-(carboxymethylene)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-1H-cyclopenta[a]nap hthalen-7-yl]-2-methylpropanoic acid

  • Molecular FormulaC32H44O10
  • Average mass588.686 Da
  • Monoisotopic mass588.293457 Da
  • ChemSpider ID90637795

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1H-Benz[e]indene-7-acetic acid, 3-[(1R,3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-6-(carboxymethylene)-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-2-hydroxy-α,α,3a,5a,9b-pentamethyl-5- oxo-, (2R,3R,3aR,5aR,6E,9aS,9bS)- [ACD/Index Name]
2-[(2R,3R,3aR,5aR,6E,9aS,9bS)-3-[(2R,4E)-6-Acetoxy-2-hydroxy-6-methyl-3-oxo-4-hepten-2-yl]-6-(carboxymethylen)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-1H-cyclopenta[a]naph thalin-7-yl]-2-methylpropansäure [German] [ACD/IUPAC Name]
2-[(2R,3R,3aR,5aR,6E,9aS,9bS)-3-[(2R,4E)-6-Acetoxy-2-hydroxy-6-methyl-3-oxo-4-hepten-2-yl]-6-(carboxymethylene)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-1H-cyclopenta[a]nap hthalen-7-yl]-2-methylpropanoic acid [ACD/IUPAC Name]
Acide 2-[(2R,3R,3aR,5aR,6E,9aS,9bS)-3-[(2R,4E)-6-acétoxy-2-hydroxy-6-méthyl-3-oxo-4-heptén-2-yl]-6-(carboxyméthylène)-2-hydroxy-3a,5a,9b-triméthyl-5-oxo-2,3,3a,4,5,5a,6,9,9a,9b-décahydro-1H-cyclopenta [a]naphtalén-7-yl]-2-méthylpropanoïque [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 761.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.5±6.0 kJ/mol
Flash Point: 239.1±26.4 °C
Index of Refraction: 1.592
Molar Refractivity: 152.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.15
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 176 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 451.4±3.0 cm3

Click to predict properties on the Chemicalize site


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