ChemSpider 2D Image | (2S,3R,4E)-3-Hydroxy-2-{(Z)-[(15E)-1-hydroxy-15-tetracosen-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->4)-beta-D-glucopyranoside | C76H135N3O29

(2S,3R,4E)-3-Hydroxy-2-{(Z)-[(15E)-1-hydroxy-15-tetracosen-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->4)-β-D-glucopyranoside

  • Molecular FormulaC76H135N3O29
  • Average mass1554.888 Da
  • Monoisotopic mass1553.918091 Da
  • ChemSpider ID59696493

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 22 of 24 defined stereocentres

More details:

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

(2S,3R,4E)-3-Hydroxy-2-{(Z)-[(15E)-1-hydroxy-15-tetracosen-1-yliden]amino}-4-octadecen-1-yl-3,5-didesoxy-6-[(1S,2R)-2-({3,5-didesoxy-5-[(E)-(1-hydroxyethyliden)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl ;]-β-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-5-[(E)-(1-hydroxyethyliden)amino]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(2S,3R,4E)-3-Hydroxy-2-{(Z)-[(15E)-1-hydroxy-15-tetracosen-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->4)-β-D-glucopyranoside [ACD/IUPAC Name]
15-Tetracosenimidic 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]-alph a-D-gluco-2-nonulopyranonosyl-(2->3)-O-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosyl]oxy]methyl]-2-hydroxy-3-heptadecen-1-yl]-, (1Z,15E)- [ACD/Index Name]
3,5-Didésoxy-6-[(1S,2R)-2-({3,5-didésoxy-5-[(E)-(1-hydroxyéthylidène)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-5-[(E)-(1-hydroxyéthylidène)a mino]-β-L-thréo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside de (2S,3R,4E)-3-hydroxy-2-{(Z)-[(15E)-1-hydroxy-15-tétracosén-1-ylidène]amino}-4-octadécén-1-yle [French] [ACD/IUPAC Name]
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(tetracos-15-enamido)octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
Ganglioside GD3 (d18:0/24:1(15Z))

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1464.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 252.2±6.0 kJ/mol
Flash Point: 839.5±37.1 °C
Index of Refraction: 1.577
Molar Refractivity: 381.1±0.5 cm3
#H bond acceptors: 32
#H bond donors: 19
#Freely Rotating Bonds: 57
#Rule of 5 Violations: 4
ACD/LogP: 16.51
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 510.52
ACD/KOC (pH 5.5): 171.07
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 222.57
ACD/KOC (pH 7.4): 74.58
Polar Surface Area: 529 Å2
Polarizability: 151.1±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 1150.3±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement