CHEBI:51442 - perhydroxycucurbit[6]uril

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ChEBI Name perhydroxycucurbit[6]uril
ChEBI ID CHEBI:51442
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C36H36N24O24
Net Charge 0
Average Mass 1188.81840
Monoisotopic Mass 1188.23343
InChI InChI=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-
InChIKey KPGXAHGJVOABRF-VROCLDNVSA-N
SMILES O[C@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)[C@@]1(O)N1CN3C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN2C1=O)[C@@]4(O)[C@]5%17O)[C@@]6(O)[C@]7%16O)[C@@]8(O)[C@]9%15O)[C@@]%10(O)[C@]%11%14O)[C@@]%12(O)[C@]%133O
ChEBI Ontology
Outgoing 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 Number Type Source
9544391 Beilstein Registry Number Beilstein
Last Modified
20 January 2009