0SG

N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide

Created: 2012-05-22
Last modified:  2012-11-09

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Chemical Details

Formal Charge0
Atom Count122
Chiral Atom Count7
Bond Count122
Aromatic Bond Count0
2D diagram of 0SG
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Chemical Component Summary

NameN-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide
Systematic Name (OpenEye OEToolkits)[(2R,3R,4S,5S,6R)-2-[(2S,3R)-2-(dodecanoylamino)-3-oxidanyl-octadec-4-enoxy]-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
FormulaC36 H69 N O14 S2
Molecular Weight804.061
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(O)OCC1OC(OCC(NC(=O)CCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C(O)C(OS(=O)(=O)O)C1O
SMILESCACTVS3.370CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O)NC(=O)CCCCCCCCCCC
SMILESOpenEye OEToolkits1.7.6CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)COS(=O)(=O)O)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)O
Canonical SMILESCACTVS3.370 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCC
Canonical SMILESOpenEye OEToolkits1.7.6 CCCCCCCCCCCCCC=C[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)O
InChIInChI1.03 InChI=1S/C36H69NO14S2/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)29(37-32(39)26-24-22-20-17-12-10-8-6-4-2)27-48-36-34(41)35(51-53(45,46)47)33(40)31(50-36)28-49-52(42,43)44/h23,25,29-31,33-36,38,40-41H,3-22,24,26-28H2,1-2H3,(H,37,39)(H,42,43,44)(H,45,46,47)/b25-23+/t29-,30+,31+,33-,34+,35-,36+/m0/s1
InChIKeyInChI1.03 JBJSVLZKWGLXMO-AZNTWQPMSA-N

Related Resource References

Resource NameReference
PubChem 71299331