ChemSpider 2D Image | Diethyl ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}butyl]phenoxy}methyl)phosphonate | C33H49N2O12PS

Diethyl ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}butyl]phenoxy}methyl)phosphonate

  • Molecular FormulaC33H49N2O12PS
  • Average mass728.787 Da
  • Monoisotopic mass728.274353 Da
  • ChemSpider ID10176584
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

({4-[(2S,3R)-2-({[(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{isobutyl[(4-méthoxyphényl)sulfonyl]amino}butyl]phénoxy}méthyl)phosphonate de diéthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-1-[[4-[(diethoxyphosphinyl)methoxy]phenyl]methyl]-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester [ACD/Index Name]
Diethyl ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}butyl]phenoxy}methyl)phosphonate [ACD/IUPAC Name]
Diethyl-({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}butyl]phenoxy}methyl)phosphonat [German] [ACD/IUPAC Name]
KGQ

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.574
Molar Refractivity: 181.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 643.02
ACD/KOC (pH 5.5): 3562.30
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 642.89
ACD/KOC (pH 7.4): 3561.57
Polar Surface Area: 187 Å2
Polarizability: 71.9±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 549.6±5.0 cm3

Click to predict properties on the Chemicalize site






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