ChemSpider 2D Image | (2S,3R)-3-Hydroxy-2-{(Z)-[(11E)-1-hydroxy-11-octadecen-1-ylidene]amino}octadecyl 3,5-dideoxy-5-[(Z)-(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2- >3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside | C59H108N2O21

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

  • Molecular FormulaC59H108N2O21
  • Average mass1181.490 Da
  • Monoisotopic mass1180.744507 Da
  • ChemSpider ID59696511

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 17 of 18 defined stereocentres

More details:

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

(2S,3R)-3-Hydroxy-2-{(Z)-[(11E)-1-hydroxy-11-octadecen-1-yliden]amino}octadecyl-3,5-didesoxy-5-[(Z)-(1-hydroxyethyliden)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2-> ;3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(2S,3R)-3-Hydroxy-2-{(Z)-[(11E)-1-hydroxy-11-octadecen-1-ylidene]amino}octadecyl 3,5-dideoxy-5-[(Z)-(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2- >3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside [ACD/IUPAC Name]
11-Octadecenimidic acid, N-[(1S,2R)-1-[[[O(6ξ)-3,5-dideoxy-5-[[(1Z)-1-hydroxyethylidene]amino]-α-D-gluco-2-nonulopyranonosyl-(2->3)-O-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosyl]oxy]meth yl]-2-hydroxyheptadecyl]-, (1Z,11E)- [ACD/Index Name]
3,5-Didésoxy-5-[(Z)-(1-hydroxyéthylidène)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside de (2S,3R)-3-hydroxy-2 -{(Z)-[(11E)-1-hydroxy-11-octadécén-1-ylidène]amino}octadécyle [French] [ACD/IUPAC Name]
(2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-11-enamido)octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Ganglioside GM3 (d18:0/18:1(11Z))

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1228.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 206.2±6.0 kJ/mol
Flash Point: 696.8±37.1 °C
Index of Refraction: 1.565
Molar Refractivity: 294.0±0.5 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 45
#Rule of 5 Violations: 4
ACD/LogP: 12.71
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 295.26
ACD/KOC (pH 5.5): 224.04
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 126.55
ACD/KOC (pH 7.4): 96.02
Polar Surface Area: 380 Å2
Polarizability: 116.6±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 902.4±7.0 cm3

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