3H3

4-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-en-1-yl}piperidine-2,6-dione

Created:2014-08-19
Last modified:  2014-10-22

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count4
Bond Count69
Aromatic Bond Count0
2D diagram of 3H3
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Chemical Component Summary

Name4-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-en-1-yl}piperidine-2,6-dione
Systematic Name (OpenEye OEToolkits)4-[(E,2R,5S)-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12-oxidanylidene-1-oxacyclododeca-4,6,10-trien-2-yl]-2-oxidanyl-4-oxidanylidene-oct-6-enyl]piperidine-2,6-dione
FormulaC26 H35 N O6
Molecular Weight457.559
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(=O)CC(C1)CC(O)CC(=O)C(/C=C(/C2OC(=O)C=CCCC=CC=CC2C)C)C
SMILESCACTVS3.385C[CH]1C=CC=CCCC=CC(=O)O[CH]1C(C)=C[CH](C)C(=O)C[CH](O)CC2CC(=O)NC(=O)C2
SMILESOpenEye OEToolkits1.9.2CC1C=CC=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C
Canonical SMILESCACTVS3.385 C[C@H]1/C=C/C=C\CC/C=C/C(=O)O[C@H]1C(/C)=C/[C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2
Canonical SMILESOpenEye OEToolkits1.9.2 C[C@H]1/C=C/C=C\CC/C=C/C(=O)O[C@H]1/C(=C/[C@H](C)C(=O)C[C@@H](CC2CC(=O)NC(=O)C2)O)/C
InChIInChI1.03 InChI=1S/C26H35NO6/c1-17-10-8-6-4-5-7-9-11-25(32)33-26(17)19(3)12-18(2)22(29)16-21(28)13-20-14-23(30)27-24(31)15-20/h4,6,8-12,17-18,20-21,26,28H,5,7,13-16H2,1-3H3,(H,27,30,31)/b6-4-,10-8+,11-9+,19-12+/t17-,18-,21+,26+/m0/s1
InChIKeyInChI1.03 OYOKHBHOTQDIPM-UGGBQLGDSA-N

Related Resource References

Resource NameReference
PubChem 85325327