ChemSpider 2D Image | N-[(6aS,6bR,12aR,14aS,14bS)-11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydro-4a(2H)-picenyl]-2,2-difluoropropanamide | C33H44F2N2O3

N-[(6aS,6bR,12aR,14aS,14bS)-11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydro-4a(2H)-picenyl]-2,2-difluoropropanamide

  • Molecular FormulaC33H44F2N2O3
  • Average mass554.711 Da
  • Monoisotopic mass554.331970 Da
  • ChemSpider ID68025050

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

N-[(6aS,6bR,12aR,14aS,14bS)-11-Cyan-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydro-4a(2H)-picenyl]-2,2-difluorpropanamid [German] [ACD/IUPAC Name]
N-[(6aS,6bR,12aR,14aS,14bS)-11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydro-4a(2H)-picenyl]-2,2-difluoropropanamide [ACD/IUPAC Name]
N-[(6aS,6bR,12aR,14aS,14bS)-11-Cyano-2,2,6a,6b,9,9,12a-heptaméthyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadécahydro-4a(2H)-picényl]-2,2-difluoropropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[(6aS,6bR,12aR,14aS,14bS)-11-cyano-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydro-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-4a(2H)-picenyl]-2,2-difluoro- [ACD/Index Name]
RTA-408

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

Density: 1.2±0.1 g/cm3
Boiling Point: 662.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.2±31.5 °C
Index of Refraction: 1.549
Molar Refractivity: 148.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27545.44
ACD/KOC (pH 5.5): 52453.24
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27545.44
ACD/KOC (pH 7.4): 52453.24
Polar Surface Area: 87 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 465.8±5.0 cm3

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