ChemSpider 2D Image | Propyl (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxylate | C32H44O4

Propyl (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxylate

  • Molecular FormulaC32H44O4
  • Average mass492.689 Da
  • Monoisotopic mass492.323975 Da
  • ChemSpider ID25036259

  • 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-Hydroxy-2,4a,6a,9,12b,14a-hexaméthyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tétradécahydro-2-picènecarboxylate de propyle [French] [ACD/IUPAC Name]
2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-, propyl ester, (2R,4aS,6aS,12bR,14aS,14bR)- [ACD/Index Name]
Propyl (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxylate [ACD/IUPAC Name]
Propyl-(2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picencarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 627.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.4±6.0 kJ/mol
Flash Point: 197.4±25.0 °C
Index of Refraction: 1.575
Molar Refractivity: 142.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.60
ACD/LogD (pH 5.5): 8.05
ACD/BCF (pH 5.5): 771722.56
ACD/KOC (pH 5.5): 569792.63
ACD/LogD (pH 7.4): 8.02
ACD/BCF (pH 7.4): 726669.13
ACD/KOC (pH 7.4): 536527.94
Polar Surface Area: 64 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 429.7±5.0 cm3

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