JTM

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

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

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Chemical Details

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

NameN-[(2S,3S,4R)-1-({4-O-[(4-chlorophenyl)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-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]hexacosanamide
FormulaC57 H104 Cl N O9
Molecular Weight982.89
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C2(OC(CO)C(OCc1ccc(Cl)cc1)C(C2O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
SMILESCACTVS3.385CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCc2ccc(Cl)cc2)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
SMILESOpenEye OEToolkits2.0.6CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2ccc(cc2)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)cc2)[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(cc2)Cl)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChIInChI1.03 InChI=1S/C57H104ClNO9/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(62)59-49(53(63)50(61)38-36-34-32-30-28-16-14-12-10-8-6-4-2)46-67-57-55(65)54(64)56(51(44-60)68-57)66-45-47-40-42-48(58)43-41-47/h40-43,49-51,53-57,60-61,63-65H,3-39,44-46H2,1-2H3,(H,59,62)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1
InChIKeyInChI1.03 CFQJQRHBXFESJN-VSVWWTSQSA-N

Related Resource References

Resource NameReference
PubChem 135567474
ChEMBL CHEMBL4103817
ChEBI CHEBI:145463