ChemSpider 2D Image | N-{(2S,3R,4E)-3-Hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]-4-octadecen-2-yl}(18,18,18-~2~H_3_)octadecanamide | C42H78D3NO11S

N-{(2S,3R,4E)-3-Hydroxy-1-[(3-O-sulfo-β-D-galactopyranosyl)oxy]-4-octadecen-2-yl}(18,18,18-2H3)octadecanamide

  • Molecular FormulaC42H78D3NO11S
  • Average mass811.176 Da
  • Monoisotopic mass810.571838 Da
  • ChemSpider ID68004241

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

N-{(2S,3R,4E)-3-Hydroxy-1-[(3-O-sulfo-β-D-galactopyranosyl)oxy]-4-octadecen-2-yl}(18,18,18-2H3)octadecanamid [German] [ACD/IUPAC Name]
N-{(2S,3R,4E)-3-Hydroxy-1-[(3-O-sulfo-β-D-galactopyranosyl)oxy]-4-octadecen-2-yl}(18,18,18-2H3)octadecanamide [ACD/IUPAC Name]
N-{(2S,3R,4E)-3-Hydroxy-1-[(3-O-sulfo-β-D-galactopyranosyl)oxy]-4-octadécén-2-yl}(18,18,18-2H3)octadécanamide [French] [ACD/IUPAC Name]
Octadecanamide-18,18,18-d3, N-[(1S,2R,3E)-2-hydroxy-1-[[(3-O-sulfo-β-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]- [ACD/Index Name]
(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(((2S,3R,E)-3-hydroxy-2-(octadecanamido-18,18,18-d3)octadec-4-en-1-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl hydrogen sulfate
C18 3'-sulfo Galactosylceramide-d3 (d18:1/18:0-d3)

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.525
Molar Refractivity: 219.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 4
ACD/LogP: 14.51
ACD/LogD (pH 5.5): 7.98
ACD/BCF (pH 5.5): 98591.88
ACD/KOC (pH 5.5): 13226.16
ACD/LogD (pH 7.4): 7.98
ACD/BCF (pH 7.4): 98590.26
ACD/KOC (pH 7.4): 13225.94
Polar Surface Area: 200 Å2
Polarizability: 87.1±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 717.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement