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OOC

Summary
Name:octyl 4-O-beta-D-allopyranosyl-1-thio-beta-D-altropyranoside
Synonyms:N-BETA-OCTYL-THIO-MALTOSIDE
Formula:C20 H38 O10 S
Formal charge:0
Formula weight:470.575 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01octyl 4-O-beta-D-allopyranosyl-1-thio-beta-D-altropyranoside
OpenEye OEToolkits1.7.6(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-octylsulfanyl-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01S(CCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
InChIInChI1.03InChI=1S/C20H38O10S/c1-2-3-4-5-6-7-8-31-20-17(27)15(25)18(12(10-22)29-20)30-19-16(26)14(24)13(23)11(9-21)28-19/h11-27H,2-10H2,1H3/t11-,12-,13-,14-,15+,16-,17+,18-,19+,20+/m1/s1
InChIKeyInChI1.03JHBBNAKIOKQRJS-AIIAIXEESA-N
SMILES_CANONICALCACTVS3.385CCCCCCCCS[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
SMILESCACTVS3.385CCCCCCCCS[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits1.7.6CCCCCCCCS[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 OEToolkits1.7.6CCCCCCCCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O

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数据于2024-07-17公开中

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