ChemSpider 2D Image | (5R)-5-[(1R,2S)-1-{[(4R)-4-Butyl-1-methyl-L-prolyl]amino}-2-chloropropyl]-1-thio-alpha-D-xylopyranose | C18H33ClN2O5S

(5R)-5-[(1R,2S)-1-{[(4R)-4-Butyl-1-methyl-L-prolyl]amino}-2-chloropropyl]-1-thio-α-D-xylopyranose

  • Molecular FormulaC18H33ClN2O5S
  • Average mass424.983 Da
  • Monoisotopic mass424.179871 Da
  • ChemSpider ID58131805

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(5R)-5-[(1R,2S)-1-{[(4R)-4-Butyl-1-methyl-L-prolyl]amino}-2-chloropropyl]-1-thio-α-D-xylopyranose [ACD/IUPAC Name]
(5R)-5-[(1R,2S)-1-{[(4R)-4-Butyl-1-méthyl-L-prolyl]amino}-2-chloropropyl]-1-thio-α-D-xylopyranose [French] [ACD/IUPAC Name]
(5R)-5-[(1R,2S)-1-{[(4R)-4-Butyl-1-methyl-L-prolyl]amino}-2-chlorpropyl]-1-thio-α-D-xylopyranose [German] [ACD/IUPAC Name]
L-erythro-α-D-gluco-Octopyranose, 6-[[[(2S,4R)-4-butyl-1-methyl-2-pyrrolidinyl]carbonyl]amino]-7-chloro-6,7,8-trideoxy-1-thio- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3348850/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 625.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.2±6.0 kJ/mol
Flash Point: 332.3±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 107.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 2.41
ACD/KOC (pH 7.4): 32.89
Polar Surface Area: 141 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 327.5±5.0 cm3

Click to predict properties on the Chemicalize site


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