ChemSpider 2D Image | HS44 | C50H100N2O7

HS44

  • Molecular FormulaC50H100N2O7
  • Average mass841.338 Da
  • Monoisotopic mass840.753052 Da
  • ChemSpider ID28533792

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

Hexacosanamide, N-[(1S,2S,3R)-2,3-dihydroxy-1-[[[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino]methyl]heptadecyl]- [ACD/Index Name]
HS44
N-[(2S,3S,4R)-3,4-Dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}-2-octadecanyl]hexacosanamid [German] [ACD/IUPAC Name]
N-[(2S,3S,4R)-3,4-Dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}-2-octadecanyl]hexacosanamide [ACD/IUPAC Name]
N-[(2S,3S,4R)-3,4-Dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tétrahydroxycyclohexyl]amino}-2-octadécanyl]hexacosanamide [French] [ACD/IUPAC Name]
H4S
HS44 aminocyclitol ceramide
N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide
  • Miscellaneous

    • Chemical Class:

      An <element>N</element>-acyl-1-deoxy-4-hydroxysphinganine in which the acyl group on nitrogen is hexacosanoyl and in which C-1 is substituted by a cyclitolic [(1<stereo>S</stereo>,2<stereo>S</stereo>, 3<stereo>R</stereo>,4<stereo>R</stereo>,5<stereo>S</stereo>)-2,3,4,5-tetrahydroxycyclohexyl] amino group. It is a synthetic analogue of the CD1d-presented agonist <stereo>alpha</stereo>-galactosylcera mide. ChEBI CHEBI:72586
      An N-acyl-1-deoxy-4-hydroxysphinganine in which the acyl group on nitrogen is hexacosanoyl and in which C-1 is substituted by a cyclitolic [(1S,2S,; 3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl] amino gro up. It is a synthetic analogue of the CD1d-presented agonist alpha-galactosylcera; mide. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72586
      An N-acyl-1-deoxy-4-hydroxysphinganine in which the acyl group on nitrogen is hexacosanoyl and in which C-1 is substituted by a cyclitolic [(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl] amino group . It is a synthetic analogue of the CD1d-presented agonist alpha-galactosylceramide. ChEBI CHEBI:72586

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

Density: 1.0±0.1 g/cm3
Boiling Point: 914.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.9±6.0 kJ/mol
Flash Point: 506.7±34.3 °C
Index of Refraction: 1.516
Molar Refractivity: 248.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 8
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 3
ACD/LogP: 17.19
ACD/LogD (pH 5.5): 12.35
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 8819493.00
ACD/LogD (pH 7.4): 14.05
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 163 Å2
Polarizability: 98.3±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 820.8±5.0 cm3

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