4GH

N-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide

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

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Chemical Details

Formal Charge0
Atom Count157
Chiral Atom Count6
Bond Count157
Aromatic Bond Count0
2D diagram of 4GH
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Chemical Component Summary

NameN-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide
Systematic Name (OpenEye OEToolkits)N-[(2S,3R)-1-[(2S,3R,4S,6S)-3,4-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(CC(O)C1O)CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
SMILESCACTVS3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)C[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCCCCC
SMILESOpenEye OEToolkits1.7.0CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(CC(O1)CO)O)O)C(CCCCCCCCCCCCCCC)O
Canonical SMILESCACTVS3.370 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Canonical SMILESOpenEye OEToolkits1.7.0 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H](C[C@H](O1)CO)O)O)[C@@H](CCCCCCCCCCCCCCC)O
InChIInChI1.03 InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(55)51-45(43-57-50-49(56)47(54)41-44(42-52)58-50)46(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-47,49-50,52-54,56H,3-43H2,1-2H3,(H,51,55)/t44-,45-,46+,47-,49+,50-/m0/s1
InChIKeyInChI1.03 SBJWEMJDCMAIOT-AHRAGLCISA-N

Related Resource References

Resource NameReference
PubChem 45269857
ChEMBL CHEMBL555840
ChEBI CHEBI:63003