1D2

CYCLODODECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSIDE

Created: 2009-05-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count4
Bond Count64
Aromatic Bond Count0
2D diagram of 1D2

Chemical Component Summary

NameCYCLODODECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSIDE
Systematic Name (OpenEye OEToolkits)(2S,3R,4S,6R)-2-cyclododecyloxy-4-dimethylamino-6-methyl-oxan-3-ol
FormulaC20 H39 N O3
Molecular Weight341.529
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O(C1CCCCCCCCCCC1)C2OC(CC(N(C)C)C2O)C
SMILESCACTVS3.352C[CH]1C[CH]([CH](O)[CH](O1)OC2CCCCCCCCCCC2)N(C)C
SMILESOpenEye OEToolkits1.6.1CC1CC(C(C(O1)OC2CCCCCCCCCCC2)O)N(C)C
Canonical SMILESCACTVS3.352 C[C@@H]1C[C@@H]([C@@H](O)[C@@H](O1)OC2CCCCCCCCCCC2)N(C)C
Canonical SMILESOpenEye OEToolkits1.6.1 C[C@@H]1C[C@@H]([C@H]([C@@H](O1)OC2CCCCCCCCCCC2)O)N(C)C
InChIInChI1.03 InChI=1S/C20H39NO3/c1-16-15-18(21(2)3)19(22)20(23-16)24-17-13-11-9-7-5-4-6-8-10-12-14-17/h16-20,22H,4-15H2,1-3H3/t16-,18+,19-,20+/m1/s1
InChIKeyInChI1.03 KZKWNNFETLOBHX-MDNKFWRPSA-N

Related Resource References

Resource NameReference
PubChem 44241490