0SA

?

Summary

Name:undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside
Formula:C23 H44 O10 S
Formal charge:0
Molecular weight:512.654 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside
OpenEye OEToolkits1.7.6(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-undecylsulfanyl-oxan-3-yl]oxy-oxane-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01S(CCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
InChIInChI1.03InChI=1S/C23H44O10S/c1-2-3-4-5-6-7-8-9-10-11-34-23-20(30)18(28)21(15(13-25)32-23)33-22-19(29)17(27)16(26)14(12-24)31-22/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23+/m1/s1
InChIKeyInChI1.03SQISXDUZDUDUNY-GNKAUAAYSA-N
SMILES_CANONICALCACTVS3.370CCCCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SMILESCACTVS3.370CCCCCCCCCCCS[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits1.7.6CCCCCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
SMILESOpenEye OEToolkits1.7.6CCCCCCCCCCCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
167132
PDB entries from 2020-07-29