ChemSpider 2D Image | (2R,4aS,6aS,12bR,14aS,14bR)-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 | C28H36O5

(2R,4aS,6aS,12bR,14aS,14bR)-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 FormulaC28H36O5
  • Average mass452.582 Da
  • Monoisotopic mass452.256287 Da
  • ChemSpider ID21615439

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,4aS,6aS,12bR,14aS,14bR)-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,6aS,12bR,14aS,14bR)-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, 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,6aS,12bR,14aS,14bR)- [ACD/Index Name]
Acide (2R,4aS,6aS,12bR,14aS,14bR)-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]
(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
118172-80-8 [RN]
2,3-Dihydroxy-6-oxo-23,24-dinor-D:A-friedoolean-1,3,5(10),7-tetrene-29-oic acid
23-Nor-6-oxodemethylpristimerol
2-Picenecarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
BRD-K39892391-001-01-5

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

Density: 1.3±0.1 g/cm3
Boiling Point: 644.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 357.8±28.0 °C
Index of Refraction: 1.624
Molar Refractivity: 125.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 4872.19
ACD/KOC (pH 5.5): 8979.84
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 53.10
ACD/KOC (pH 7.4): 97.87
Polar Surface Area: 95 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 60.5±5.0 dyne/cm
Molar Volume: 353.8±5.0 cm3

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