ChemSpider 2D Image | (2S,3R)-3-Hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosy l]oxy}cyclohexyl hydrogen phosphate | C64H125NO25P2

(2S,3R)-3-Hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosy l]oxy}cyclohexyl hydrogen phosphate

  • Molecular FormulaC64H125NO25P2
  • Average mass1370.616 Da
  • Monoisotopic mass1369.801636 Da
  • ChemSpider ID26331943

  • defined stereocentres - 18 of 20 defined stereocentres

More details:

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

(2S,3R)-3-Hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosy l]oxy}cyclohexyl hydrogen phosphate [ACD/IUPAC Name]
(2S,3R)-3-Hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl-(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosy l]oxy}cyclohexylhydrogenphosphat [German] [ACD/IUPAC Name]
Hydrogénophosphate de (2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyle et de (1R,2R,3R,4R,5S,6R)-2,3,4,5-tétrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]ox y}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyle [French] [ACD/IUPAC Name]
Phosphoric acid, (2S,3R)-3-hydroxy-2-[(2-hydroxy-1-oxohexacosyl)amino]eicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[[6-O-[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydrox ycyclohexyl]oxy]phosphinyl]-D-mannopyranosyl]oxy]cyclohexyl ester [ACD/Index Name]
(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosy
(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl hydrogen phosphate]
(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl hydrogen phosphate]
inositol phosphomannosylinositol phosphoceramide B' (20:0/26:0)
inositol phosphomannosylinositol phosphoceramide B' (C26)
Ins-1-P-6-Man-β1-2-Ins-1-P-Cer(d20:0/2-OH-26:0)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.562
Molar Refractivity: 344.1±0.4 cm3
#H bond acceptors: 26
#H bond donors: 17
#Freely Rotating Bonds: 54
#Rule of 5 Violations: 4
ACD/LogP: 13.67
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 100.33
ACD/KOC (pH 5.5): 49.59
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 100.24
ACD/KOC (pH 7.4): 49.54
Polar Surface Area: 462 Å2
Polarizability: 136.4±0.5 10-24cm3
Surface Tension: 66.8±5.0 dyne/cm
Molar Volume: 1061.7±5.0 cm3

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