ChemSpider 2D Image | 1-[(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-Hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-2-picenyl]urea | C30H48N2O3

1-[(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-Hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-2-picenyl]urea

  • Molecular FormulaC30H48N2O3
  • Average mass484.714 Da
  • Monoisotopic mass484.366486 Da
  • ChemSpider ID26393627

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

1-[(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-Hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-2-picenyl]harnstoff [German] [ACD/IUPAC Name]
1-[(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-Hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-2-picenyl]urea [ACD/IUPAC Name]
1-[(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-Hydroxy-2,4a,6a,6b,9,9,12a-heptaméthyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-2-picényl]urée [French] [ACD/IUPAC Name]
Urea, N-[(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-eicosahydro-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-2-picenyl]- [ACD/Index 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: 592.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.4±6.0 kJ/mol
Flash Point: 312.1±30.1 °C
Index of Refraction: 1.569
Molar Refractivity: 139.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14360.21
ACD/KOC (pH 5.5): 32906.63
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14360.18
ACD/KOC (pH 7.4): 32906.56
Polar Surface Area: 92 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 425.3±5.0 cm3

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