ChemSpider 2D Image | (1S,3aR,7R,9aS,9bR,11aS)-7-Hydroxy-9a,11a-dimethyl-1-(6-methyl-2-heptanyl)-1,2,3,3a,3b,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-4H-cyclopenta[i]phenanthridin-4-one | C26H43NO2

(1S,3aR,7R,9aS,9bR,11aS)-7-Hydroxy-9a,11a-dimethyl-1-(6-methyl-2-heptanyl)-1,2,3,3a,3b,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-4H-cyclopenta[i]phenanthridin-4-one

  • Molecular FormulaC26H43NO2
  • Average mass401.625 Da
  • Monoisotopic mass401.329376 Da
  • ChemSpider ID68026663

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(1S,3aR,7R,9aS,9bR,11aS)-7-Hydroxy-9a,11a-dimethyl-1-(6-methyl-2-heptanyl)-1,2,3,3a,3b,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-4H-cyclopenta[i]phenanthridin-4-on [German] [ACD/IUPAC Name]
(1S,3aR,7R,9aS,9bR,11aS)-7-Hydroxy-9a,11a-dimethyl-1-(6-methyl-2-heptanyl)-1,2,3,3a,3b,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-4H-cyclopenta[i]phenanthridin-4-one [ACD/IUPAC Name]
(1S,3aR,7R,9aS,9bR,11aS)-7-Hydroxy-9a,11a-diméthyl-1-(6-méthyl-2-heptanyl)-1,2,3,3a,3b,5,7,8,9,9a,9b,10,11,11a-tétradécahydro-4H-cyclopenta[i]phénanthridin-4-one [French] [ACD/IUPAC Name]
4H-Cyclopenta[i]phenanthridin-4-one, 1-(1,5-dimethylhexyl)-1,2,3,3a,3b,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-7-hydroxy-9a,11a-dimethyl-, (1S,3aR,7R,9aS,9bR,11aS)- [ACD/Index Name]
6-Azacholest-4-en-3-ol-7-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 558.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.6±6.0 kJ/mol
Flash Point: 291.4±27.9 °C
Index of Refraction: 1.540
Molar Refractivity: 119.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.29
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 13318.84
ACD/KOC (pH 5.5): 31180.37
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13318.84
ACD/KOC (pH 7.4): 31180.37
Polar Surface Area: 49 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 379.6±5.0 cm3

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