QUY

(2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxy-octadecoxy]-3,4,5-trihydroxy-N-(phenylmethyl)oxane-2-carboxamide

Created:2011-03-01
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count172
Chiral Atom Count8
Bond Count173
Aromatic Bond Count6
2D diagram of QUY
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Chemical Component Summary

Name(2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxy-octadecoxy]-3,4,5-trihydroxy-N-(phenylmethyl)oxane-2-carboxamide
Systematic Name (OpenEye OEToolkits)(2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxy-octadecoxy]-3,4,5-trihydroxy-N-(phenylmethyl)oxane-2-carboxamide
FormulaC57 H104 N2 O9
Molecular Weight961.444
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(=O)NCc2ccccc2)[CH](O)[CH](O)CCCCCCCCCCCCCC
SMILESOpenEye OEToolkits1.7.0CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)C(=O)NCc2ccccc2)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
Canonical SMILESCACTVS3.370 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NCc2ccccc2)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Canonical SMILESOpenEye OEToolkits1.7.0 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)NCc2ccccc2)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChIInChI1.03 InChI=1S/C57H104N2O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-50(61)59-48(51(62)49(60)43-39-34-32-30-28-16-14-12-10-8-6-4-2)46-67-57-54(65)52(63)53(64)55(68-57)56(66)58-45-47-41-37-36-38-42-47/h36-38,41-42,48-49,51-55,57,60,62-65H,3-35,39-40,43-46H2,1-2H3,(H,58,66)(H,59,61)/t48-,49+,51-,52-,53+,54+,55-,57-/m0/s1
InChIKeyInChI1.03 VILJJKVIHWALNM-YERUKUFISA-N

Related Resource References

Resource NameReference
PubChem 53245703
ChEMBL CHEMBL1738881