C6Q

N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-6-phenylhexanamide

Created: 2009-04-06
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count109
Chiral Atom Count8
Bond Count110
Aromatic Bond Count6
2D diagram of C6Q

Chemical Component Summary

NameN-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-6-phenylhexanamide
Synonyms(2S,3S,4R)-N-PHENYLHEXANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
Systematic Name (OpenEye OEToolkits)N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-octadecan-2-yl]-6-phenyl-hexanamide
FormulaC36 H63 N O9
Molecular Weight653.887
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCc2ccccc2
SMILESCACTVS3.341CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCc2ccccc2
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCc2ccccc2)O)O
Canonical SMILESCACTVS3.341 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCc2ccccc2
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCc2ccccc2)O)O
InChIInChI1.03 InChI=1S/C36H63NO9/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-29(39)32(41)28(26-45-36-35(44)34(43)33(42)30(25-38)46-36)37-31(40)24-19-14-17-22-27-20-15-13-16-21-27/h13,15-16,20-21,28-30,32-36,38-39,41-44H,2-12,14,17-19,22-26H2,1H3,(H,37,40)/t28-,29+,30+,32-,33-,34-,35+,36-/m0/s1
InChIKeyInChI1.03 OIUCZFOCUKYLRK-QNAIHFNASA-N

Related Resource References

Resource NameReference
PubChem 11621620
ChEMBL CHEMBL259175
ChEBI CHEBI:528967