ChemSpider 2D Image | (2S,3R,4E)-3-Hydroxy-2-{(Z)-[(11E)-1-hydroxy-11-octadecen-1-ylidene]amino}-4-octadecen-1-yl 3,5-dideoxy-6-[(1S,2R)-2-({3,5-dideoxy-5-[(E)-(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl] -beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-5-[(E)-(1-hydroxyethylidene)amino]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-deoxy-2-(2-oxopropyl)-beta-D- galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside | C85H147N3O39

(2S,3R,4E)-3-Hydroxy-2-{(Z)-[(11E)-1-hydroxy-11-octadecen-1-ylidene]amino}-4-octadecen-1-yl 3,5-dideoxy-6-[(1S,2R)-2-({3,5-dideoxy-5-[(E)-(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl] -β-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-5-[(E)-(1-hydroxyethylidene)amino]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[β-D-galactopyranosyl-(1->3)-2-deoxy-2-(2-oxopropyl)-β-D- galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside

  • Molecular FormulaC85H147N3O39
  • Average mass1835.073 Da
  • Monoisotopic mass1833.961182 Da
  • ChemSpider ID59696470

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 32 of 34 defined stereocentres

More details:

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

11-Octadecenimidic acid, N-[(1S,2R,3E)-1-[[[O(6ξ)-3,5-dideoxy-5-[[(1E)-1-hydroxyethylidene]amino]-α-D-gluco-2-nonulopyranonosyl-(2->8)-O(6ξ)-3,5-dideoxy-5-[[(1E)-1-hydroxyethylidene]amino]-α -D-gluco-2-nonulopyranonosyl-(2->3)-O-[O-β-D-galactopyranosyl-(1->3)-2-deoxy-2-(2-oxopropyl)-β-D-galactopyranosyl-(1->4)]-O-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosyl]oxy]methyl]-2-hyd roxy-3-heptadecen-1-yl]-, (1Z,11E)- [ACD/Index Name]
Ganglioside GD1b (d18:1/18:1(11Z))

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1654.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 292.0±6.0 kJ/mol
Flash Point: 954.3±37.1 °C
Index of Refraction: 1.604
Molar Refractivity: 428.0±0.5 cm3
#H bond acceptors: 42
#H bond donors: 24
#Freely Rotating Bonds: 59
#Rule of 5 Violations: 4
ACD/LogP: 11.09
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 685 Å2
Polarizability: 169.7±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 1244.5±7.0 cm3

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