ChemSpider 2D Image | (6S,6aR,9R,10aR)-9-Hydroxy-6-methyl-3-{[(2S)-5-phenyl-2-pentanyl]oxy}-5,6,6a,7,8,9,10,10a-octahydro-1-phenanthridinyl acetate | C27H35NO4

(6S,6aR,9R,10aR)-9-Hydroxy-6-methyl-3-{[(2S)-5-phenyl-2-pentanyl]oxy}-5,6,6a,7,8,9,10,10a-octahydro-1-phenanthridinyl acetate

  • Molecular FormulaC27H35NO4
  • Average mass437.571 Da
  • Monoisotopic mass437.256622 Da
  • ChemSpider ID34988599

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(6S,6aR,9R,10aR)-9-Hydroxy-6-methyl-3-{[(2S)-5-phenyl-2-pentanyl]oxy}-5,6,6a,7,8,9,10,10a-octahydro-1-phenanthridinyl acetate [ACD/IUPAC Name]
(6S,6aR,9R,10aR)-9-Hydroxy-6-methyl-3-{[(2S)-5-phenyl-2-pentanyl]oxy}-5,6,6a,7,8,9,10,10a-octahydro-1-phenanthridinyl-acetat [German] [ACD/IUPAC Name]
1,9-Phenanthridinediol, 5,6,6a,7,8,9,10,10a-octahydro-6-methyl-3-[(1S)-1-methyl-4-phenylbutoxy]-, 1-acetate, (6S,6aR,9R,10aR)- [ACD/Index Name]
Acétate de (6S,6aR,9R,10aR)-9-hydroxy-6-méthyl-3-{[(2S)-5-phényl-2-pentanyl]oxy}-5,6,6a,7,8,9,10,10a-octahydro-1-phénanthridinyle [French] [ACD/IUPAC Name]
(-)-Nantradol
[(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-[(1R)-1-methyl-4-phenyl-butoxy]-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate
[(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate
[(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] ethanoate
1,9-Phenanthridinediol, 5,6,6a,7,8,9,10,10a-octahydro-6-methyl-3-((1R)-1-methyl-4-phenylbutoxy)-, 1-acetate, (6S,6aR,9R,10aR)-
1,9-Phenanthridinediol, 5,6,6a,7,8,9,10,10a-octahydro-6-methyl-3-(1-methyl-4-phenylbutoxy)-, 1-acetate, (6S-(3(S*),6α,6aα, 9α,10aβ))-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 591.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 311.7±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 12896.62
ACD/KOC (pH 5.5): 29496.98
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14434.09
ACD/KOC (pH 7.4): 33013.46
Polar Surface Area: 68 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 390.0±3.0 cm3

Click to predict properties on the Chemicalize site


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