ChemSpider 2D Image | 2-[(3R,4aR,6aR,7S,8R,10bR)-3-Benzyl-8-hydroxy-6a,10b-dimethyldecahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-1-[(3R)-3-hydroxy-1-pyrrolidinyl]ethanone | C27H39NO5

2-[(3R,4aR,6aR,7S,8R,10bR)-3-Benzyl-8-hydroxy-6a,10b-dimethyldecahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-1-[(3R)-3-hydroxy-1-pyrrolidinyl]ethanone

  • Molecular FormulaC27H39NO5
  • Average mass457.602 Da
  • Monoisotopic mass457.282837 Da
  • ChemSpider ID21388902

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

2-[(3R,4aR,6aR,7S,8R,10bR)-3-Benzyl-8-hydroxy-6a,10b-dimethyldecahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-1-[(3R)-3-hydroxy-1-pyrrolidinyl]ethanon [German] [ACD/IUPAC Name]
2-[(3R,4aR,6aR,7S,8R,10bR)-3-Benzyl-8-hydroxy-6a,10b-dimethyldecahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-1-[(3R)-3-hydroxy-1-pyrrolidinyl]ethanone [ACD/IUPAC Name]
2-[(3R,4aR,6aR,7S,8R,10bR)-3-Benzyl-8-hydroxy-6a,10b-diméthyldécahydro-1H-naphto[2,1-d][1,3]dioxin-7-yl]-1-[(3R)-3-hydroxy-1-pyrrolidinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[(3R,4aR,6aR,7S,8R,10bR)-decahydro-8-hydroxy-6a,10b-dimethyl-3-(phenylmethyl)-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-1-[(3R)-3-hydroxy-1-pyrrolidinyl]- [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: 629.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 334.4±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 125.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.17
ACD/KOC (pH 5.5): 540.71
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.17
ACD/KOC (pH 7.4): 540.71
Polar Surface Area: 79 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 381.3±3.0 cm3

Click to predict properties on the Chemicalize site


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