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-5-[(Z)-(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyra nonosyl-(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 | C74H130N2O31

(2S,3R,4E)-3-Hydroxy-2-{(Z)-[(11E)-1-hydroxy-11-octadecen-1-ylidene]amino}-4-octadecen-1-yl 3,5-dideoxy-5-[(Z)-(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyra nonosyl-(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 FormulaC74H130N2O31
  • Average mass1543.819 Da
  • Monoisotopic mass1542.865723 Da
  • ChemSpider ID59696502

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 27 of 28 defined stereocentres

More details:

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

(2S,3R,4E)-3-Hydroxy-2-{(Z)-[(11E)-1-hydroxy-11-octadecen-1-yliden]amino}-4-octadecen-1-yl-3,5-didesoxy-5-[(Z)-(1-hydroxyethyliden)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyran onosyl-(2->3)-[β-D-galactopyranosyl-(1->3)-2-desoxy-2-(2-oxopropyl)-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(2S,3R,4E)-3-Hydroxy-2-{(Z)-[(11E)-1-hydroxy-11-octadecen-1-ylidene]amino}-4-octadecen-1-yl 3,5-dideoxy-5-[(Z)-(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyra nonosyl-(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 [ACD/IUPAC Name]
11-Octadecenimidic acid, N-[(1S,2R,3E)-1-[[[O(6ξ)-3,5-dideoxy-5-[[(1Z)-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-hydroxy-3-heptadecen-1-yl]-, (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->;3)-2-désoxy-2-(2-oxopropyl)-β-D-galactopyran osyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside de (2S,3R,4E)-3-hydroxy-2-{(Z)-[(11E)-1-hydroxy-11-octadécén-1-ylidène]amino}-4-octadécén-1-yle [French] [ACD/IUPAC Name]
(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-11-enamido)octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Ganglioside GM1 (d18:1/18:1(11Z))

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1463.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 252.0±6.0 kJ/mol
Flash Point: 838.8±37.1 °C
Index of Refraction: 1.590
Molar Refractivity: 368.6±0.5 cm3
#H bond acceptors: 33
#H bond donors: 19
#Freely Rotating Bonds: 52
#Rule of 5 Violations: 4
ACD/LogP: 10.61
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 5.19
ACD/KOC (pH 5.5): 11.63
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 2.78
ACD/KOC (pH 7.4): 6.23
Polar Surface Area: 536 Å2
Polarizability: 146.1±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 1092.6±7.0 cm3

Click to predict properties on the Chemicalize site


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