ChemSpider 2D Image | Posaconazole | C37H42F2N8O4

Posaconazole

  • Molecular FormulaC37H42F2N8O4
  • Average mass700.777 Da
  • Monoisotopic mass700.329712 Da
  • ChemSpider ID411709
  • defined stereocentres - 4 of 4 defined stereocentres


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

171228-49-2 [RN]
2,5-Anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol
2,5-Anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({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]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)- D-threo-pentitol [ACD/IUPAC Name]
2,5-Anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({4-[4-(4-{1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol
2,5-Anhydro-1,3,4-tridésoxy-2-(2,4-difluorophényl)-4-({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]phénoxy}méthyl)-1-(1H-1,2,4-triazol-1-yl) -D-thréo-pentitol [French] [ACD/IUPAC Name]
2,5-Anhydro-1,3,4-tridesoxy-2-(2,4-difluorphenyl)-4-({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]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)- D-threo-pentitol [German] [ACD/IUPAC Name]
4-[4-[4-[4-[[(3R,5R)-5-(2,4-Difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
4-{4-[4-(4-{[(3R,5R)-5-(2,4-Difluorophenyl)-5-(1H-1,2,4-triazol-1-ylmethyl)tetrahydrofuran-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2-[(1S,2S)-1-ethyl-2-hydroxypropyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
4-{4-[4-(4-{[(3R,5R)-5-(2,4-difluorophényl)-5-(1H-1,2,4-triazol-1-ylméthyl)tétrahydrofuran-3-yl]méthoxy}phényl)pipérazin-1-yl]phényl}-2-[(1S,2S)-1-éthyl-2-hydroxypropyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
6TK1G07BHZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7713 [DBID]
AIDS058495 [DBID]
AIDS-058495 [DBID]
Sch 56592 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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): 2.56
ACD/BCF (pH 5.5): 26.24
ACD/KOC (pH 5.5): 161.54
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 367.86
ACD/KOC (pH 7.4): 2264.44
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






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