QJN

(1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol

Created: 2020-06-18
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count10
Bond Count69
Aromatic Bond Count0
2D diagram of QJN
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Chemical Component Summary

Name(1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol
Systematic Name (OpenEye OEToolkits)(1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol
FormulaC20 H38 O10
Molecular Weight438.51
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCCCCCO[CH]1[CH](O)[CH](O)[CH](O[CH]1CO)O[CH]2[CH](O)[CH](O)C[CH](O)[CH]2CO
SMILESOpenEye OEToolkits2.0.7CCCCCCCOC1C(OC(C(C1O)O)OC2C(C(CC(C2O)O)O)CO)CO
Canonical SMILESCACTVS3.385 CCCCCCCO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C[C@@H](O)[C@@H]2CO
Canonical SMILESOpenEye OEToolkits2.0.7 CCCCCCCO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H]([C@@H](C[C@@H]([C@H]2O)O)O)CO)CO
InChIInChI1.03 InChI=1S/C20H38O10/c1-2-3-4-5-6-7-28-19-14(10-22)29-20(17(27)16(19)26)30-18-11(9-21)12(23)8-13(24)15(18)25/h11-27H,2-10H2,1H3/t11-,12+,13-,14+,15+,16+,17+,18+,19+,20+/m0/s1
InChIKeyInChI1.03 JXHBWOMWKSCDSB-ZXVXKJDSSA-N

Related Resource References

Resource NameReference
PubChem 155804495