ChemSpider 2D Image | KRN7000 | C50H99NO9

KRN7000

  • Molecular FormulaC50H99NO9
  • Average mass858.322 Da
  • Monoisotopic mass857.731995 Da
  • ChemSpider ID2104816
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

158021-47-7 [RN]
1-O-(α-D-galactosyl)-N-hexacosanoylphytosphingosine
Hexacosanamide, N-[(1S,2S,3R)-1-[(α-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl]- [ACD/Index Name]
KRN7000
MFCD00939559
N-[(2S,3S,4R)-1-(α-D-Galactopyranosyloxy)-3,4-dihydroxy-2-octadecanyl]hexacosanamid [German] [ACD/IUPAC Name]
N-[(2S,3S,4R)-1-(α-D-Galactopyranosyloxy)-3,4-dihydroxy-2-octadecanyl]hexacosanamide [ACD/IUPAC Name]
N-[(2S,3S,4R)-1-(α-D-Galactopyranosyloxy)-3,4-dihydroxy-2-octadécanyl]hexacosanamide [French] [ACD/IUPAC Name]
α-galactosylceramide
α-GalCer
More...

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

KRN-7000 [DBID]
WX671898JF [DBID]
AGL-582 [DBID]
CCRIS 8968 [DBID]
KRN 7000 [DBID]
nchembio.2007.19-comp5 [DBID]
UNII:WX671898JF [DBID]
UNII-WX671898JF [DBID]
  • Miscellaneous
    • Chemical Class:

      A glycophytoceramide having an <stereo>alpha</stereo>-<stereo>D</stereo>-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. ChEBI CHEBI:466659

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

Density: 1.0±0.1 g/cm3
Boiling Point: 939.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 155.1±6.0 kJ/mol
Flash Point: 522.2±34.3 °C
Index of Refraction: 1.512
Molar Refractivity: 247.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 4
ACD/LogP: 15.96
ACD/LogD (pH 5.5): 14.34
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 14.34
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 169 Å2
Polarizability: 98.2±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 825.2±5.0 cm3

Click to predict properties on the Chemicalize site






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