ChemSpider 2D Image | C. pacifica KMM 3879T hexaacylated lipid A | C82H154N2O25P2

C. pacifica KMM 3879T hexaacylated lipid A

  • Molecular FormulaC82H154N2O25P2
  • Average mass1630.046 Da
  • Monoisotopic mass1629.031616 Da
  • ChemSpider ID65328941
  • defined stereocentres - 14 of 14 defined stereocentres


More details:






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

2-{[(3R)-3-(Decanoyloxy)dodecanoyl]amino}-2-deoxy-6-O-(2-deoxy-2-{[(3R)-3-(dodecanoyloxy)dodecanoyl]amino}-3-O-[(3R)-3-hydroxydodecanoyl]-4-O-phosphono-β-D-glucopyranosyl)-3-O-[(3R)-3-hydroxydodeca noyl]-1-O-phosphono-α-D-glucopyranose [ACD/IUPAC Name]
2-{[(3R)-3-(Decanoyloxy)dodecanoyl]amino}-2-desoxy-6-O-(2-desoxy-2-{[(3R)-3-(dodecanoyloxy)dodecanoyl]amino}-3-O-[(3R)-3-hydroxydodecanoyl]-4-O-phosphono-β-D-glucopyranosyl)-3-O-[(3R)-3-hydroxydode canoyl]-1-O-phosphono-α-D-glucopyranose [German] [ACD/IUPAC Name]
2-{[(3R)-3-(Decanoyloxy)dodecanoyl]amino}-2-désoxy-6-O-(2-désoxy-2-{[(3R)-3-(dodecanoyloxy)dodecanoyl]amino}-3-O-[(3R)-3-hydroxydodecanoyl]-4-O-phosphono-β-D-glucopyranosyl)-3-O-[(3R)-3-hydroxydode canoyl]-1-O-phosphono-α-D-glucopyranose [French] [ACD/IUPAC Name]
C. pacifica KMM 3879T hexaacylated lipid A
α-D-Glucopyranose, 2-deoxy-6-O-[2-deoxy-3-O-[(3R)-3-hydroxy-1-oxododecyl]-2-[[(3R)-1-oxo-3-[(1-oxododecyl)oxy]dodecyl]amino]-4-O-phosphono-β-D-glucopyranosyl]-3-O-[(3R)-3-hydroxy-1-oxododecyl]- 2-[[(3R)-1-oxo-3-[(1-oxodecyl)oxy]dodecyl]amino]-, 1-(dihydrogen phosphate) [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.525
Molar Refractivity: 426.8±0.4 cm3
#H bond acceptors: 27
#H bond donors: 10
#Freely Rotating Bonds: 76
#Rule of 5 Violations: 4
ACD/LogP: 22.11
ACD/LogD (pH 5.5): 16.44
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 14.78
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3401762.25
Polar Surface Area: 425 Å2
Polarizability: 169.2±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 1393.7±5.0 cm3

Click to predict properties on the Chemicalize site






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