3GH

N-{(2S,3R)-1-[(3-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide

Created: 2010-12-03
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count157
Chiral Atom Count6
Bond Count157
Aromatic Bond Count0
2D diagram of 3GH
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-{(2S,3R)-1-[(3-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide
Systematic Name (OpenEye OEToolkits)N-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-octadecan-2-yl]hexacosanamide
FormulaC50 H99 N O7
Molecular Weight826.324
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(COC1OC(C(O)CC1O)CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
SMILESCACTVS3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)C[CH]1O)[CH](O)CCCCCCCCCCCCCCC
SMILESOpenEye OEToolkits1.7.0CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(CC(C(O1)CO)O)O)C(CCCCCCCCCCCCCCC)O
Canonical SMILESCACTVS3.370 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Canonical SMILESOpenEye OEToolkits1.7.0 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H](C[C@H]([C@H](O1)CO)O)O)[C@@H](CCCCCCCCCCCCCCC)O
InChIInChI1.03 InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-49(56)51-44(43-57-50-47(55)41-46(54)48(42-52)58-50)45(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-48,50,52-55H,3-43H2,1-2H3,(H,51,56)/t44-,45+,46+,47+,48+,50-/m0/s1
InChIKeyInChI1.03 XFTWWKOPEFGPIP-AYIWZJAFSA-N

Related Resource References

Resource NameReference
PubChem 45273283
ChEMBL CHEMBL539728
ChEBI CHEBI:63002