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CHEBI:51442 - perhydroxycucurbit[6]uril

ChEBI IDCHEBI:51442
ChEBI Nameperhydroxycucurbit[6]uril
Stars
Last Modified20 January 2009
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC36H36N24O24
Net Charge0
Average Mass1188.828
Monoisotopic Mass1188.23343
SMILESO=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN1[C@]1(O)N%13CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN(C%13=O)[C@]21O)[C@]3(O)[C@@]4%18O)[C@]5(O)[C@@]6%17O)[C@]7(O)[C@@]8%16O)[C@]9(O)[C@@]%10%15O)[C@]%11(O)[C@@]%12%14O
InChIInChI=1S/C36H36N24O24/c61-13-37-1-38-14(62)40-3-46-18(66)50-8-54-22(70)58-11-57-21(69)53-7-49-17(65)45-2-39(13)27(75)25(37,73)41-4-42-16(64)44(28(40,76)26(38,42)74)6-48-20(68)52(32(50,80)30(46,48)78)10-56-24(72)60(36(58,84)34(54,56)82)12-59-23(71)55(33(53,81)35(57,59)83)9-51-19(67)47(5-43(27)15(41)63)29(45,77)31(49,51)79/h73-84H,1-12H2/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-
InChIKeyKPGXAHGJVOABRF-VROCLDNVSA-N
ChEBI Ontology
Outgoing Relation(s)
perhydroxycucurbit[6]uril (CHEBI:51442) has functional parent cucurbit[6]uril (CHEBI:51432)
perhydroxycucurbit[6]uril (CHEBI:51442) is a substituted cucurbituril (CHEBI:51443)
Registry NumbersSources
Beilstein:9544391Beilstein