ChemSpider 2D Image | 2-Deoxy-6-O-(2-deoxy-2-{[(3R)-3-{[(3R)-3-hydroxydecanoyl]oxy}decanoyl]amino}-D-glucopyranosyl)-2-{[(3R)-3-(dodecanoyloxy)decanoyl]amino}-3-O-[(3R)-3-hydroxydecanoyl]-1-O-phosphono-alpha-D-glucopyranos e | C64H119N2O21P

2-Deoxy-6-O-(2-deoxy-2-{[(3R)-3-{[(3R)-3-hydroxydecanoyl]oxy}decanoyl]amino}-D-glucopyranosyl)-2-{[(3R)-3-(dodecanoyloxy)decanoyl]amino}-3-O-[(3R)-3-hydroxydecanoyl]-1-O-phosphono-α-D-glucopyranos e

  • Molecular FormulaC64H119N2O21P
  • Average mass1283.604 Da
  • Monoisotopic mass1282.804321 Da
  • ChemSpider ID78442466

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

2-Deoxy-6-O-(2-deoxy-2-{[(3R)-3-{[(3R)-3-hydroxydecanoyl]oxy}decanoyl]amino}-D-glucopyranosyl)-2-{[(3R)-3-(dodecanoyloxy)decanoyl]amino}-3-O-[(3R)-3-hydroxydecanoyl]-1-O-phosphono-α-D-glucopyranos e [ACD/IUPAC Name]
2-Desoxy-6-O-(2-desoxy-2-{[(3R)-3-{[(3R)-3-hydroxydecanoyl]oxy}decanoyl]amino}-D-glucopyranosyl)-2-{[(3R)-3-(dodecanoyloxy)decanoyl]amino}-3-O-[(3R)-3-hydroxydecanoyl]-1-O-phosphono-α-D-glucopyran ose [German] [ACD/IUPAC Name]
2-Désoxy-6-O-(2-désoxy-2-{[(3R)-3-{[(3R)-3-hydroxydecanoyl]oxy}decanoyl]amino}-D-glucopyranosyl)-2-{[(3R)-3-(dodecanoyloxy)decanoyl]amino}-3-O-[(3R)-3-hydroxydecanoyl]-1-O-phosphono-α-D-glucopyran ose [French] [ACD/IUPAC Name]
α-D-Glucopyranose, 2-deoxy-6-O-[2-deoxy-2-[[(3R)-3-[[(3R)-3-hydroxy-1-oxodecyl]oxy]-1-oxodecyl]amino]-D-glucopyranosyl]-3-O-[(3R)-3-hydroxy-1-oxodecyl]-2-[[(3R)-1-oxo-3-[(1-oxododecyl)oxy]decyl]am ino]-, 1-(dihydrogen phosphate) [ACD/Index Name]
lipid A

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.532
Molar Refractivity: 333.1±0.4 cm3
#H bond acceptors: 23
#H bond donors: 10
#Freely Rotating Bonds: 56
#Rule of 5 Violations: 4
ACD/LogP: 14.97
ACD/LogD (pH 5.5): 10.06
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 218374.02
ACD/LogD (pH 7.4): 8.99
ACD/BCF (pH 7.4): 352634.38
ACD/KOC (pH 7.4): 18392.74
Polar Surface Area: 363 Å2
Polarizability: 132.1±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 1075.0±5.0 cm3

Click to predict properties on the Chemicalize site


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