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Obsolete: 40J

Summary
Name:1,6-dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4-chloro-4-deoxy-alpha-D-galactopyranoside
Synonyms:sucralose
Formula:C12 H19 Cl3 O8
Formal charge:0
Formula weight:397.633 Da
Component type:saccharide

Chemical Identifiers

ProgramVersionName
ACDLabs12.011,6-dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4-chloro-4-deoxy-alpha-D-galactopyranoside
OpenEye OEToolkits1.7.6(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-5-chloranyl-6-(hydroxymethyl)oxane-3,4-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01ClC2C(OC(OC1(OC(C(O)C1O)CCl)CCl)C(O)C2O)CO
InChIInChI1.03InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1
InChIKeyInChI1.03BAQAVOSOZGMPRM-QBMZZYIRSA-N
SMILES_CANONICALCACTVS3.385OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl
SMILESCACTVS3.385OC[CH]1O[CH](O[C]2(CCl)O[CH](CCl)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1Cl
SMILES_CANONICALOpenEye OEToolkits1.7.6C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O
SMILESOpenEye OEToolkits1.7.6C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O

218500

PDB entries from 2024-04-17

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