2XT

propyl 2-(acetylamino)-4-O-{3-O-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranosyl}-2-deoxy-beta-D-glucopyranoside

Created:2014-04-09
Last modified:  2015-10-07

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Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count10
Bond Count85
Aromatic Bond Count11
2D diagram of 2XT
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Chemical Component Summary

Namepropyl 2-(acetylamino)-4-O-{3-O-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranosyl}-2-deoxy-beta-D-glucopyranoside
Systematic Name (OpenEye OEToolkits)N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[[1-(phenylmethyl)-1,2,3-triazol-4-yl]methoxy]oxan-2-yl]oxy-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide
FormulaC27 H40 N4 O11
Molecular Weight596.627
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC4C(O)C(OC3OC(C(O)C(OCc1nnn(c1)Cc2ccccc2)C3O)CO)C(OC4OCCC)CO)C
SMILESCACTVS3.385CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(Cc4ccccc4)nn3)[CH]2O)[CH](O)[CH]1NC(C)=O
SMILESOpenEye OEToolkits1.7.6CCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)Cc4ccccc4)O)O)NC(=O)C
Canonical SMILESCACTVS3.385 CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(Cc4ccccc4)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CCCO[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)OCc3cn(nn3)Cc4ccccc4)O)O)NC(=O)C
InChIInChI1.03 InChI=1S/C27H40N4O11/c1-3-9-38-26-20(28-15(2)34)22(36)24(19(13-33)41-26)42-27-23(37)25(21(35)18(12-32)40-27)39-14-17-11-31(30-29-17)10-16-7-5-4-6-8-16/h4-8,11,18-27,32-33,35-37H,3,9-10,12-14H2,1-2H3,(H,28,34)/t18-,19-,20-,21+,22-,23-,24-,25+,26-,27+/m1/s1
InChIKeyInChI1.03 GGSLGSZWTJXVOE-UNBRQLBDSA-N

Related Resource References

Resource NameReference
PubChem 126843265