ChemSpider 2D Image | (2R,4aS,6aR,12bR,14aS,14bS)-9-Formyl-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxylic acid | C29H36O6

(2R,4aS,6aR,12bR,14aS,14bS)-9-Formyl-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxylic acid

  • Molecular FormulaC29H36O6
  • Average mass480.592 Da
  • Monoisotopic mass480.251190 Da
  • ChemSpider ID114642150

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,4aS,6aR,12bR,14aS,14bS)-9-Formyl-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydro-2-picencarbonsäure [German] [ACD/IUPAC Name]
(2R,4aS,6aR,12bR,14aS,14bS)-9-Formyl-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxylic acid [ACD/IUPAC Name]
2-Picenecarboxylic acid, 9-formyl-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydro-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-, (2R,4aS,6aR,12bR,14aS,14bS)- [ACD/Index Name]
Acide (2R,4aS,6aR,12bR,14aS,14bS)-9-formyl-10,11-dihydroxy-2,4a,6a,12b,14a-pentaméthyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tétradécahydro-2-picènecarboxylique [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: 663.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 369.1±28.0 °C
Index of Refraction: 1.628
Molar Refractivity: 129.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.90
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 8942.20
ACD/KOC (pH 5.5): 13686.64
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 30.04
ACD/KOC (pH 7.4): 45.98
Polar Surface Area: 112 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 366.3±5.0 cm3

Click to predict properties on the Chemicalize site


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