ChemSpider 2D Image | 2,5-Anhydro-3,4,6-trideoxy-5-(2,4-difluorophenyl)-1-O-{4-[4-(4-{1-[(2S,3S)-2-hydroxy-3-pentanyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)-1-piperazinyl]phenyl}-6-(1H-1,2,4-triazol-1-yl)-D-eryth ro-hexitol | C37H42F2N8O4

2,5-Anhydro-3,4,6-trideoxy-5-(2,4-difluorophenyl)-1-O-{4-[4-(4-{1-[(2S,3S)-2-hydroxy-3-pentanyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)-1-piperazinyl]phenyl}-6-(1H-1,2,4-triazol-1-yl)-D-eryth ro-hexitol

  • Molecular FormulaC37H42F2N8O4
  • Average mass700.777 Da
  • Monoisotopic mass700.329712 Da
  • ChemSpider ID8050593

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2,5-Anhydro-3,4,6-trideoxy-5-(2,4-difluorophenyl)-1-O-{4-[4-(4-{1-[(2S,3S)-2-hydroxy-3-pentanyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)-1-piperazinyl]phenyl}-6-(1H-1,2,4-triazol-1-yl)-D-eryth ro-hexitol [ACD/IUPAC Name]
2,5-Anhydro-3,4,6-tridésoxy-5-(2,4-difluorophényl)-1-O-{4-[4-(4-{1-[(2S,3S)-2-hydroxy-3-pentanyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phényl)-1-pipérazinyl]phényl}-6-(1H-1,2,4-triazol-1-yl)-D-éryt hro-hexitol [French] [ACD/IUPAC Name]
2,5-Anhydro-3,4,6-tridesoxy-5-(2,4-difluorphenyl)-1-O-{4-[4-(4-{1-[(2S,3S)-2-hydroxy-3-pentanyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)-1-piperazinyl]phenyl}-6-(1H-1,2,4-triazol-1-yl)-D-eryth ro-hexitol [German] [ACD/IUPAC Name]
D-erythro-Hexitol, 2,5-anhydro-3,4,6-trideoxy-5-C-(2,4-difluorophenyl)-1-O-[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenyl]-6-(1H-1,2 ,4-triazol-1-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: 850.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.5±3.0 kJ/mol
Flash Point: 468.3±37.1 °C
Index of Refraction: 1.658
Molar Refractivity: 188.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 19.83
ACD/KOC (pH 5.5): 136.23
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 255.03
ACD/KOC (pH 7.4): 1751.60
Polar Surface Area: 112 Å2
Polarizability: 74.8±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 512.0±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement