DSU

((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PYRAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE

Created: 2005-12-29
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count9
Bond Count75
Aromatic Bond Count0
2D diagram of DSU
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Chemical Component Summary

Name((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PYRAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE
Systematic Name (OpenEye OEToolkits)[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxy-oxan-2-yl]oxy-oxolan-2-yl]methyl decanoate
FormulaC22 H40 O12
Molecular Weight496.546
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OCC2OC(OC1OC(OC)C(O)C(O)C1O)(CO)C(O)C2O)CCCCCCCCC
SMILESCACTVS3.341CCCCCCCCCC(=O)OC[CH]1O[C](CO)(O[CH]2O[CH](OC)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C(C(O2)OC)O)O)O)O)O
Canonical SMILESCACTVS3.341 CCCCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@@H](OC)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)OC)O)O)O)O)O
InChIInChI1.03 InChI=1S/C22H40O12/c1-3-4-5-6-7-8-9-10-14(24)31-11-13-15(25)19(29)22(12-23,33-13)34-21-18(28)16(26)17(27)20(30-2)32-21/h13,15-21,23,25-29H,3-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,20-,21-,22+/m1/s1
InChIKeyInChI1.03 GCKKEFVHVGTJPT-PZOSHJPSSA-N

Related Resource References

Resource NameReference
PubChem 6420165