ChemSpider 2D Image | (6S)-5-Acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-6-[(1R,2S)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-D-erythro-hex-2-enonic acid | C21H36N4O8

(6S)-5-Acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-6-[(1R,2S)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-D-erythro-hex-2-enonic acid

  • Molecular FormulaC21H36N4O8
  • Average mass472.533 Da
  • Monoisotopic mass472.253326 Da
  • ChemSpider ID78315553

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(6S)-5-Acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-6-[(1R,2S)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-D-erythro-hex-2-enonic acid [ACD/IUPAC Name]
(6S)-5-Acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-tridesoxy-6-[(1R,2S)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-D-erythro-hex-2-enonsäure [German] [ACD/IUPAC Name]
Acide (6S)-5-acétamido-2,6-anhydro-4-carbamimidamido-3,4,5-tridésoxy-6-[(1R,2S)-2-hydroxy-1-méthoxy-3-(octanoyloxy)propyl]-D-érythro-hex-2-énonique [French] [ACD/IUPAC Name]
L-glycero-D-allo-Non-2-enonic acid, 5-(acetylamino)-4-[(aminoiminomethyl)amino]-2,6-anhydro-3,4,5-trideoxy-7-O-methyl-9-O-(1-oxooctyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.572
Molar Refractivity: 114.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 1.04
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 193 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 348.1±7.0 cm3

Click to predict properties on the Chemicalize site


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