ChemSpider 2D Image | (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide | C30H32FN3O6S

(11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide

  • Molecular FormulaC30H32FN3O6S
  • Average mass581.655 Da
  • Monoisotopic mass581.199585 Da
  • ChemSpider ID25058688

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
(2,5-Dimethyl-1,3-oxazol-4-yl)[(11S)-11-{2-fluor-4-[(2-methyl-2-propen-1-yl)oxy]phenyl}-6-hydroxy-3,3-dimethyl-1,1-dioxido-3,4,5,11-tetrahydrothiopyrano[3,2-b][1,5]benzodiazepin-10(2H)-yl]methanon [German] [ACD/IUPAC Name]
(2,5-Dimethyl-1,3-oxazol-4-yl)[(11S)-11-{2-fluoro-4-[(2-methyl-2-propen-1-yl)oxy]phenyl}-6-hydroxy-3,3-dimethyl-1,1-dioxido-3,4,5,11-tetrahydrothiopyrano[3,2-b][1,5]benzodiazepin-10(2H)-yl]methanone [ACD/IUPAC Name]
(2,5-Diméthyl-1,3-oxazol-4-yl)[(11S)-11-{2-fluoro-4-[(2-méthyl-2-propén-1-yl)oxy]phényl}-6-hydroxy-3,3-diméthyl-1,1-dioxydo-3,4,5,11-tétrahydrothiopyrano[3,2-b][1,5]benzodiazépin-10(2H)-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, (2,5-dimethyl-4-oxazolyl)[(11S)-11-[2-fluoro-4-[(2-methyl-2-propen-1-yl)oxy]phenyl]-3,4,5,11-tetrahydro-6-hydroxy-3,3-dimethyl-1,1-dioxidothiopyrano[3,2-b][1,5]benzodiazepin-10(2H)-yl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 749.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 407.3±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 150.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 862.55
ACD/KOC (pH 5.5): 4395.38
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 841.91
ACD/KOC (pH 7.4): 4290.20
Polar Surface Area: 130 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 414.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement