ChemSpider 2D Image | (3aR,6R,14aS)-2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-4-methyl-12-(1-methyl-1H-pyrazol-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 | C24H32N6O5S

(3aR,6R,14aS)-2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-4-methyl-12-(1-methyl-1H-pyrazol-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 FormulaC24H32N6O5S
  • Average mass516.613 Da
  • Monoisotopic mass516.215515 Da
  • ChemSpider ID68152142

  • 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-[(3,5-diméthyl-1,2-oxazol-4-yl)méthyl]-4-méthyl-12-(1-méthyl-1H-pyrazol-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-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-4-methyl-12-(1-methyl-1H-pyrazol-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-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-4-methyl-12-(1-methyl-1H-pyrazol-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-[(3,5-dimethyl-4-isoxazolyl)methyl]-1,2,3,3a,4,5,6,7,8,14a-decahydro-4-methyl-12-(1-methyl-1H-pyrazol-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: 1.5±0.1 g/cm3
Boiling Point: 726.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.4±3.0 kJ/mol
Flash Point: 393.2±35.7 °C
Index of Refraction: 1.693
Molar Refractivity: 134.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -0.31
ACD/LogD (pH 5.5): -0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.98
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 35.97
Polar Surface Area: 134 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 349.4±7.0 cm3

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