ChemSpider 2D Image | (2S,4aS,6aR,6bS,8aS,9R,12aS,12bS,14aS,14bR)-2,4a,6a,8a,9,12b,14a-Heptamethyl-10-oxodocosahydro-2-picenecarboxylic acid | C30H48O3

(2S,4aS,6aR,6bS,8aS,9R,12aS,12bS,14aS,14bR)-2,4a,6a,8a,9,12b,14a-Heptamethyl-10-oxodocosahydro-2-picenecarboxylic acid

  • Molecular FormulaC30H48O3
  • Average mass456.700 Da
  • Monoisotopic mass456.360352 Da
  • ChemSpider ID24700944
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(2S,4aS,6aR,6bS,8aS,9R,12aS,12bS,14aS,14bR)-2,4a,6a,8a,9,12b,14a-Heptamethyl-10-oxodocosahydro-2-picencarbonsäure [German] [ACD/IUPAC Name]
(2S,4aS,6aR,6bS,8aS,9R,12aS,12bS,14aS,14bR)-2,4a,6a,8a,9,12b,14a-Heptamethyl-10-oxodocosahydro-2-picenecarboxylic acid [ACD/IUPAC Name]
2-Picenecarboxylic acid, docosahydro-2,4a,6a,8a,9,12b,14a-heptamethyl-10-oxo-, (2S,4aS,6aR,6bS,8aS,9R,12aS,12bS,14aS,14bR)- [ACD/Index Name]
Acide (2S,4aS,6aR,6bS,8aS,9R,12aS,12bS,14aS,14bR)-2,4a,6a,8a,9,12b,14a-heptaméthyl-10-oxodocosahydro-2-picènecarboxylique [French] [ACD/IUPAC Name]
50656-72-9 [RN]
Octandronic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 541.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 89.6±6.0 kJ/mol
Flash Point: 295.4±19.1 °C
Index of Refraction: 1.520
Molar Refractivity: 132.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 8.77
ACD/LogD (pH 5.5): 7.43
ACD/BCF (pH 5.5): 171057.97
ACD/KOC (pH 5.5): 116236.98
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 2754.50
ACD/KOC (pH 7.4): 1871.73
Polar Surface Area: 54 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 435.3±3.0 cm3

Click to predict properties on the Chemicalize site






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