ChemSpider 2D Image | (3S,3aS,4aR,9aR)-4-Hydroxy-3-({[(1S,2S)-1-hydroxy-1-phenyl-2-propanyl](methyl)amino}methyl)-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one | C25H35NO4

(3S,3aS,4aR,9aR)-4-Hydroxy-3-({[(1S,2S)-1-hydroxy-1-phenyl-2-propanyl](methyl)amino}methyl)-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one

  • Molecular FormulaC25H35NO4
  • Average mass413.550 Da
  • Monoisotopic mass413.256622 Da
  • ChemSpider ID22870931
  • defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(3S,3aS,4aR,9aR)-4-Hydroxy-3-({[(1S,2S)-1-hydroxy-1-phenyl-2-propanyl](methyl)amino}methyl)-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-on [German] [ACD/IUPAC Name]
(3S,3aS,4aR,9aR)-4-Hydroxy-3-({[(1S,2S)-1-hydroxy-1-phenyl-2-propanyl](methyl)amino}methyl)-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one [ACD/IUPAC Name]
(3S,3aS,4aR,9aR)-4-Hydroxy-3-({[(1S,2S)-1-hydroxy-1-phényl-2-propanyl](méthyl)amino}méthyl)-4a,5-diméthyl-3a,4,4a,5,6,7,9,9a-octahydronaphto[2,3-b]furan-2(3H)-one [French] [ACD/IUPAC Name]
Naphtho[2,3-b]furan-2(3H)-one, 3a,4,4a,5,6,7,9,9a-octahydro-4-hydroxy-3-[[[(1S,2S)-2-hydroxy-1-methyl-2-phenylethyl]methylamino]methyl]-4a,5-dimethyl-, (3S,3aS,4aR,9aR)- [ACD/Index Name]
(3aS,4S,4aR,5S,9aR)-4-hydroxy-3-((((1S,2S)-1-hydroxy-1-phenylpropan-2-yl)(methyl)amino)methyl)-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
1212451-84-7 [RN]
C25H35NO4

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 602.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 317.9±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 10.67
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 84.47
ACD/KOC (pH 7.4): 543.32
Polar Surface Area: 70 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 345.8±5.0 cm3

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