1DS

1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranoside

Created: 2012-11-16
Last modified:  2013-06-26

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count9
Bond Count75
Aromatic Bond Count0
2D diagram of 1DS
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Chemical Component Summary

Name1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranoside
Systematic Name (OpenEye OEToolkits)[(2S,3S,4R,5R)-5-(hydroxymethyl)-2-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxolan-2-yl]methyl decanoate
FormulaC22 H40 O12
Molecular Weight496.546
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OCC2(OC1OC(CO)C(O)C(O)C1O)OC(C(O)C2O)CO)CCCCCCCCC
SMILESCACTVS3.370CCCCCCCCCC(=O)OC[C]1(O[CH](CO)[CH](O)[CH]1O)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
SMILESOpenEye OEToolkits1.7.6CCCCCCCCCC(=O)OCC1(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O
Canonical SMILESCACTVS3.370 CCCCCCCCCC(=O)OC[C@]1(O[C@H](CO)[C@H](O)[C@@H]1O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O
Canonical SMILESOpenEye OEToolkits1.7.6 CCCCCCCCCC(=O)OC[C@@]1([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O
InChIInChI1.03 InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-15(25)31-12-22(20(30)17(27)14(11-24)33-22)34-21-19(29)18(28)16(26)13(10-23)32-21/h13-14,16-21,23-24,26-30H,2-12H2,1H3/t13-,14-,16-,17+,18-,19-,20+,21+,22+/m1/s1
InChIKeyInChI1.03 DSDLUVQAJPJFTK-AJFJJNJGSA-N

Related Resource References

Resource NameReference
PubChem 137347953