ChemSpider 2D Image | (3aR,6R,14aS)-2-Hexyl-4-methyl-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 | C25H41N3O5S

(3aR,6R,14aS)-2-Hexyl-4-methyl-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 FormulaC25H41N3O5S
  • Average mass495.675 Da
  • Monoisotopic mass495.276703 Da
  • ChemSpider ID68152154

  • 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 2-hexyl-4-méthyl-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)-2-Hexyl-4-methyl-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)-2-Hexyl-4-methyl-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, 2-hexyl-1,2,3,3a,4,5,6,7,8,14a-decahydro-4-methyl-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: 636.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 338.6±34.3 °C
Index of Refraction: 1.538
Molar Refractivity: 133.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.58
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 21.50
ACD/KOC (pH 7.4): 181.89
Polar Surface Area: 100 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 427.8±3.0 cm3

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