ChemSpider 2D Image | Methyl (3xi,5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-beta-L-threo-pentopyranoside | C18H34N2O6S

Methyl (3ξ,5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-β-L-threo-pentopyranoside

  • Molecular FormulaC18H34N2O6S
  • Average mass406.537 Da
  • Monoisotopic mass406.213745 Da
  • ChemSpider ID68892793

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3ξ,5R)-5-[(1R,2R)-2-Hydroxy-1-{[(4R)-1-méthyl-4-propyl-L-prolyl]amino}propyl]-1-thio-β-L-thréo-pentopyranoside de méthyle [French] [ACD/IUPAC Name]
D-glycero-α-D-gluco-Octopyranoside, methyl 6,8-dideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-, (3ξ)- [ACD/Index Name]
Methyl (3ξ,5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-β-L-threo-pentopyranoside [ACD/IUPAC Name]
Methyl-(3ξ,5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-β-L-threo-pentopyranosid [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 646.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±6.0 kJ/mol
Flash Point: 345.0±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 104.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.91
ACD/LogD (pH 5.5): -2.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.44
Polar Surface Area: 148 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 313.3±5.0 cm3

Click to predict properties on the Chemicalize site


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