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CHEBI:51433 - cucurbit[8]uril

ChEBI IDCHEBI:51433
ChEBI Namecucurbit[8]uril
Stars
Last Modified20 January 2009
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC48H48N32O16
Net Charge0
Average Mass1329.120
Monoisotopic Mass1328.39260
SMILES[H][C@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN(C3=O)[C@@]1([H])N1CN3C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN2C1=O)[C@@]4([H])[C@]5%23[H])[C@@]6([H])[C@]7%22[H])[C@@]8([H])[C@]9%21[H])[C@@]%10([H])[C@]%11%20[H])[C@@]%12([H])[C@]%13%19[H])[C@@]%14([H])[C@]%15%18[H])[C@@]%16([H])[C@]%173[H]
InChIInChI=1S/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-
InChIKeyCONWISUOKHSUDR-LBCLZKRDSA-N
ChEBI Ontology
Outgoing Relation(s)
cucurbit[8]uril (CHEBI:51433) is a cucurbituril (CHEBI:51431)
Synonym  Source
CB[8]ChEBI
Registry NumbersSources
Beilstein:8895183Beilstein
Gmelin:1667104Gmelin