ChemSpider 2D Image | (3aR,6R,14aS)-4-Methyl-2-(3-methylbutyl)-12-(tetrahydro-2H-pyran-4-yl)-1,2,3,3a,4,5,6,7,8,14a-decahydropyrrolo[3,4-g][9,1,2,6]benzoxathiadiazacycloundecin-6-ol 9,9-dioxide | C24H39N3O5S

(3aR,6R,14aS)-4-Methyl-2-(3-methylbutyl)-12-(tetrahydro-2H-pyran-4-yl)-1,2,3,3a,4,5,6,7,8,14a-decahydropyrrolo[3,4-g][9,1,2,6]benzoxathiadiazacycloundecin-6-ol 9,9-dioxide

  • Molecular FormulaC24H39N3O5S
  • Average mass481.649 Da
  • Monoisotopic mass481.261047 Da
  • ChemSpider ID68152159

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aR,6R,14aS) 9,9-Dioxyde de 4-méthyl-2-(3-méthylbutyl)-12-(tétrahydro-2H-pyran-4-yl)-1,2,3,3a,4,5,6,7,8,14a-décahydropyrrolo[3,4-g][9,1,2,6]benzoxathiadiazacycloundécin-6-ol [French] [ACD/IUPAC Name]
(3aR,6R,14aS)-4-Methyl-2-(3-methylbutyl)-12-(tetrahydro-2H-pyran-4-yl)-1,2,3,3a,4,5,6,7,8,14a-decahydropyrrolo[3,4-g][9,1,2,6]benzoxathiadiazacycloundecin-6-ol 9,9-dioxide [ACD/IUPAC Name]
(3aR,6R,14aS)-4-Methyl-2-(3-methylbutyl)-12-(tetrahydro-2H-pyran-4-yl)-1,2,3,3a,4,5,6,7,8,14a-decahydropyrrolo[3,4-g][9,1,2,6]benzoxathiadiazacycloundecin-6-ol-9,9-dioxid [German] [ACD/IUPAC Name]
Pyrrolo[3,4-g][9,1,2,6]benzoxathiadiazacycloundecin-6-ol, 1,2,3,3a,4,5,6,7,8,14a-decahydro-4-methyl-2-(3-methylbutyl)-12-(tetrahydro-2H-pyran-4-yl)-, 9,9-dioxide, (3aR,6R,14aS)- [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: 622.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 330.5±34.3 °C
Index of Refraction: 1.540
Molar Refractivity: 129.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.02
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 3.39
ACD/KOC (pH 7.4): 52.73
Polar Surface Area: 100 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 411.7±3.0 cm3

Click to predict properties on the Chemicalize site


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