ChemSpider 2D Image | (2S,3R,4E)-2-(Dodecanoylamino)-3-hydroxy-4-octadecen-1-yl 5-acetamido-3,5-dideoxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamid o-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside | C67H119N3O31

(2S,3R,4E)-2-(Dodecanoylamino)-3-hydroxy-4-octadecen-1-yl 5-acetamido-3,5-dideoxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[β-D-galactopyranosyl-(1->3)-2-acetamid o-2-deoxy-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside

  • Molecular FormulaC67H119N3O31
  • Average mass1462.663 Da
  • Monoisotopic mass1461.782715 Da
  • ChemSpider ID59651464

  • 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)-2-(Dodecanoylamino)-3-hydroxy-4-octadecen-1-yl 5-acetamido-3,5-dideoxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[β-D-galactopyranosyl-(1->3)-2-acetamid ;o-2-deoxy-β-D-galactopyranosyl-(1->;4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside [ACD/IUPAC Name]
(2S,3R,4E)-2-(Dodecanoylamino)-3-hydroxy-4-octadecen-1-yl-5-acetamido-3,5-didesoxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[β-D-galactopyranosyl-(1->3)-2-acetami ;do-2-desoxy-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
5-Acétamido-3,5-didésoxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyranonosyl-(2->3)-[β-D-galactopyranosyl-(1->3)-2-acétamido-2-désoxy-β-D-galactopyranosyl-(1->4)]-β-D-galacto pyranosyl-(1->4)-β-D-glucopyranoside de (2S,3R,4E)-2-(dodecanoylamino)-3-hydroxy-4-octadécén-1-yle [French] [ACD/IUPAC Name]
Dodecanamide, N-[(1S,2R,3E)-1-[[[O(6ξ)-5-(acetylamino)-3,5-dideoxy-β-L-altro-2-nonulopyranonosyl-(2->3)-O-[O-β-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1->4)]- O-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosyl]oxy]methyl]-2-hydroxy-3-heptadecen-1-yl]- [ACD/Index Name]
1-O-[O-(N-acetyl-a-neuraminosyl)-(2)-O-[O-b-D-galactopyranosyl-(1)-2-(acetylamino)-2-deoxy-b-D-galactopyranosyl-(1)]-O-b-D-galactopyranosyl-(1)-b-D-glucopyranosyl]-Ceramide
1-O-[O-(N-acetyl-a-neuraminosyl)-(2->3)-O-[O-b-D galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-b-D-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-b-D-glucopyranosyl]-Ceramide
1-O-[O-(N-acetyl-α-neuraminosyl)-(2->3)-O-[O-β-D galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-β-δ-galactopyranosyl-(1->4)]-O-β-δ-galactopyranosyl-(1->4)-β-δ-glucopyranosyl]-Ceramide
1-O-[O-(N-acetyl-α-neuraminosyl)-(2)-O-[O-β-δ-galactopyranosyl-(1)-2-(acetylamino)-2-deoxy-β-δ-galactopyranosyl-(1)]-O-β-δ-galactopyranosyl-(1)-β-δ-glucopyranosyl]-Ceramide
D-Galactosyl-1,3-β-N-acetyl-D galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-Nacylsphingosine
D-Galactosyl-N-acetyl-D galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1512.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 262.1±6.0 kJ/mol
Flash Point: 868.7±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 356.4±0.4 cm3
#H bond acceptors: 34
#H bond donors: 20
#Freely Rotating Bonds: 46
#Rule of 5 Violations: 4
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 541 Å2
Polarizability: 141.3±0.5 10-24cm3
Surface Tension: 77.1±5.0 dyne/cm
Molar Volume: 1044.3±5.0 cm3

Click to predict properties on the Chemicalize site


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