JU4

N-[(2S,3S,4R)-1-({4-O-[(3,4-dichlorophenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

Created: 2018-09-21
Last modified:  2019-01-09

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count172
Chiral Atom Count8
Bond Count173
Aromatic Bond Count6
2D diagram of JU4
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-[(2S,3S,4R)-1-({4-O-[(3,4-dichlorophenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{S},3~{S},4~{R})-1-[(2~{S},3~{R},4~{R},5~{R},6~{R})-5-[(3,4-dichlorophenyl)methoxy]-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]hexacosanamide
FormulaC57 H103 Cl2 N O9
Molecular Weight1,017.335
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C2(OCc1cc(Cl)c(Cl)cc1)C(OC(C(C2O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CO
SMILESCACTVS3.385CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCc2ccc(Cl)c(Cl)c2)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
SMILESOpenEye OEToolkits2.0.6CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2ccc(c(c2)Cl)Cl)O)O)C(C(CCCCCCCCCCCCCC)O)O
Canonical SMILESCACTVS3.385 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(Cl)c(Cl)c2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Canonical SMILESOpenEye OEToolkits2.0.6 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCc2ccc(c(c2)Cl)Cl)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChIInChI1.03 InChI=1S/C57H103Cl2NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-52(63)60-49(53(64)50(62)38-36-34-32-30-28-16-14-12-10-8-6-4-2)45-68-57-55(66)54(65)56(51(43-61)69-57)67-44-46-40-41-47(58)48(59)42-46/h40-42,49-51,53-57,61-62,64-66H,3-39,43-45H2,1-2H3,(H,60,63)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1
InChIKeyInChI1.03 FTJOYTBQNUIIIT-VSVWWTSQSA-N

Related Resource References

Resource NameReference
PubChem 135567477
ChEBI CHEBI:145432