ChemSpider 2D Image | (1R,3aR,3bS,5aR,10aR,10bR,12aR)-10a,12a-Dimethyl-1-(tetrahydro-2H-pyran-2-yloxy)-1,2,3,3a,3b,4,5,5a,6,7,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazole | C25H38N2O2

(1R,3aR,3bS,5aR,10aR,10bR,12aR)-10a,12a-Dimethyl-1-(tetrahydro-2H-pyran-2-yloxy)-1,2,3,3a,3b,4,5,5a,6,7,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazole

  • Molecular FormulaC25H38N2O2
  • Average mass398.581 Da
  • Monoisotopic mass398.293335 Da
  • ChemSpider ID78076612

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1R,3aR,3bS,5aR,10aR,10bR,12aR)-10a,12a-Dimethyl-1-(tetrahydro-2H-pyran-2-yloxy)-1,2,3,3a,3b,4,5,5a,6,7,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazol [German] [ACD/IUPAC Name]
(1R,3aR,3bS,5aR,10aR,10bR,12aR)-10a,12a-Dimethyl-1-(tetrahydro-2H-pyran-2-yloxy)-1,2,3,3a,3b,4,5,5a,6,7,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazole [ACD/IUPAC Name]
(1R,3aR,3bS,5aR,10aR,10bR,12aR)-10a,12a-Diméthyl-1-(tétrahydro-2H-pyran-2-yloxy)-1,2,3,3a,3b,4,5,5a,6,7,10,10a,10b,11,12,12a-hexadécahydrocyclopenta[5,6]naphto[1,2-f]indazole [French] [ACD/IUPAC Name]
Cyclopenta[5,6]naphth[1,2-f]indazole, 1,2,3,3a,3b,4,5,5a,6,7,10,10a,10b,11,12,12a-hexadecahydro-10a,12a-dimethyl-1-[(tetrahydro-2H-pyran-2-yl)oxy]-, (1R,3aR,3bS,5aR,10aR,10bR,12aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 193.3±20.4 °C
Index of Refraction: 1.574
Molar Refractivity: 113.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5638.85
ACD/KOC (pH 5.5): 16672.33
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5854.74
ACD/KOC (pH 7.4): 17310.64
Polar Surface Area: 47 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 343.9±5.0 cm3

Click to predict properties on the Chemicalize site


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