U4X

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol

Created: 2023-01-25
Last modified:  2023-09-13

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count4
Bond Count68
Aromatic Bond Count16
2D diagram of U4X
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Chemical Component Summary

Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol
FormulaC26 H33 N O5
Molecular Weight439.544
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCOCc2cc3ccccc3c4ccccc24
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cc(c3c2cccc3)COCCCCCN4CC(C(C(C4CO)O)O)O
Canonical SMILESCACTVS3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc2cc3ccccc3c4ccccc24
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc2c(c1)cc(c3c2cccc3)COCCCCCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
InChIInChI1.06 InChI=1S/C26H33NO5/c28-16-23-25(30)26(31)24(29)15-27(23)12-6-1-7-13-32-17-19-14-18-8-2-3-9-20(18)22-11-5-4-10-21(19)22/h2-5,8-11,14,23-26,28-31H,1,6-7,12-13,15-17H2/t23-,24+,25-,26-/m1/s1
InChIKeyInChI1.06 ULWVXKHMHFFLQL-XDZVQPMWSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3354023
PubChem 118719888
ChEMBL CHEMBL3354023