ChemSpider 2D Image | [(4-{(2S,3R)-2-({[(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(isobutyl)amino]butyl}phenoxy)methyl]phosphonic acid | C29H41N2O12PS

[(4-{(2S,3R)-2-({[(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(isobutyl)amino]butyl}phenoxy)methyl]phosphonic acid

  • Molecular FormulaC29H41N2O12PS
  • Average mass672.681 Da
  • Monoisotopic mass672.211792 Da
  • ChemSpider ID20561534

  • 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-[{[4-(hydroxymethyl)phenyl]sulfonyl}(isobutyl)amino]butyl}phenoxy)methyl]phosphonic acid [ACD/IUPAC Name]
[(4-{(2S,3R)-2-({[(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(isobutyl)amino]butyl}phenoxy)methyl]phosphonsäure [German] [ACD/IUPAC Name]
Acide [(4-{(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-[{[4-(hydroxyméthyl)phényl]sulfonyl}(isobutyl)amino]butyl}phénoxy)méthyl]phosphonique [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-2-hydroxy-3-[[[4-(hydroxymethyl)phenyl]sulfonyl](2-methylpropyl)amino]-1-[[4-(phosphonomethoxy)phenyl]methyl]propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.624
Molar Refractivity: 162.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 0.81
ACD/LogD (pH 5.5): -3.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 220 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 73.3±5.0 dyne/cm
Molar Volume: 459.4±5.0 cm3

Click to predict properties on the Chemicalize site


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