ChemSpider 2D Image | (2S,3R,4Z)-3-Hydroxy-2-[(Z)-(1-hydroxyhexadecylidene)amino]-4-octadecen-1-yl 2-deoxy-2-[(E)-(1-hydroxyethylidene)amino]-beta-D-galactopyranosyl-(1->4)-[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)]-be ta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside | C76H134N4O34

(2S,3R,4Z)-3-Hydroxy-2-[(Z)-(1-hydroxyhexadecylidene)amino]-4-octadecen-1-yl 2-deoxy-2-[(E)-(1-hydroxyethylidene)amino]-β-D-galactopyranosyl-(1->4)-[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)]-be ta-D-galactopyranosyl-(1->4)-β-D-glucopyranoside

  • Molecular FormulaC76H134N4O34
  • Average mass1647.884 Da
  • Monoisotopic mass1646.887939 Da
  • ChemSpider ID59697016

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 27 of 29 defined stereocentres

More details:

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

Hexadecanimidic acid, N-[(1S,2R,3Z)-1-[[[O-2-deoxy-2-[[(1E)-1-hydroxyethylidene]amino]-β-D-galactopyranosyl-(1->;4)-O-[O(6ξ)-3,5-dideoxy-5-[[(1E)-1-hydroxyethylidene]amino]-α-D-gluco-2-nonulopy ranonosyl-(2->8)-(6ξ)-3,5-dideoxy-5-[[(1E)-1-hydroxyethylidene]amino]-α-D-gluco-2-nonulopyranonosyl-(2->3)]-O-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosyl]oxy]methyl]-2-hydroxy-3-heptadec en-1-yl]-, (1Z)- [ACD/Index Name]
Ganglioside GD2 (d18:1/16:0)

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1567.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 273.4±6.0 kJ/mol
Flash Point: 901.5±37.1 °C
Index of Refraction: 1.601
Molar Refractivity: 386.8±0.5 cm3
#H bond acceptors: 38
#H bond donors: 22
#Freely Rotating Bonds: 54
#Rule of 5 Violations: 4
ACD/LogP: 13.43
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 25.24
ACD/KOC (pH 5.5): 19.88
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 11.00
ACD/KOC (pH 7.4): 8.67
Polar Surface Area: 621 Å2
Polarizability: 153.3±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 1129.7±7.0 cm3

Click to predict properties on the Chemicalize site


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