ChemSpider 2D Image | lipid A 1,4'-bis(2-aminoethyl diphosphate) | C98H190N4O31P4

lipid A 1,4'-bis(2-aminoethyl diphosphate)

  • Molecular FormulaC98H190N4O31P4
  • Average mass2044.460 Da
  • Monoisotopic mass2043.236450 Da
  • ChemSpider ID58145564

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

1-O-[{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-6-O-{4-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-3-O-[( ;3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl}-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-α-D-glucopyranose [ACD/IUPAC Name]
1-O-[{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-6-O-{4-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-desoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-3-O-[ ;(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl}-2-desoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-α-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[{[(2-Aminoéthoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-6-O-{4-O-[{[(2-aminoéthoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-désoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-3-O-[ ;(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl}-2-désoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-α-D-glucopyranose [French] [ACD/IUPAC Name]
lipid A 1,4'-bis(2-aminoethyl diphosphate)
α-D-Glucopyranose, 1-O-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]hydroxyphosphinyl]-6-O-[4-O-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]hydroxyphosphinyl]-2-deoxy-2-[[(3R)-1-oxo-3-[(1-oxododecyl)oxy]te tradecyl]amino]-3-O-[(3R)-1-oxo-3-[(1-oxotetradecyl)oxy]tetradecyl]-β-D-glucopyranosyl]-2-deoxy-3-O-[(3R)-3-hydroxy-1-oxotetradecyl]-2-[[(3R)-3-hydroxy-1-oxotetradecyl]amino]- [ACD/Index Name]
1-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-6-O-{4-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl}-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-α-D-glucopyranose
1-OO-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-6-O-{4-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl}-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-α-D-glucopyranose

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: 1.525
Molar Refractivity: 528.6±0.4 cm3
#H bond acceptors: 35
#H bond donors: 14
#Freely Rotating Bonds: 98
#Rule of 5 Violations: 4
ACD/LogP: 25.43
ACD/LogD (pH 5.5): 18.22
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 18.10
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 568 Å2
Polarizability: 209.6±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 1726.2±5.0 cm3

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