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cucurbit[6]uril (CHEBI:51432)

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ChEBI Name cucurbit[6]uril
ChEBI ID CHEBI:51432
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
See structure as:  Image  Applet
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Formula Source
C36H36N24O12 ChEBI
Net Charge 0
Average Mass 996.82560
InChI
InChI=1S/C36H36N24O12/c61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63/h13-24H,1-12H2/t13-,14+,15+,16-,17-,18+,19+,20-,21-,22+,23+,24-
InChIKey
MSBXTPRURXJCPF-DQWIULQBSA-N
SMILES
[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%17[H])[C@]6([H])[C@@]7%16[H])[C@]8([H])[C@@]9%15[H])[C@]%10([H])[C@@]%11%14[H])[C@]%12([H])[C@@]%133[H]
ChEBI Ontology
Outgoing cucurbit[6]uril (CHEBI:51432) is a cucurbituril (CHEBI:51431)
Incoming perhydroxycucurbit[6]uril (CHEBI:51442) has functional parent cucurbit[6]uril (CHEBI:51432)
Synonyms Sources
CB[6] ChEBI
cucurbituril ChemIDplus
dodecahydro-1H,4H,14H,17H-2,16:3,15-dimethano-5H,6H,7H,8H,9H,10H,11H,12H,13H,18H,19H,20H,21H,22H,23H,24H,25H,26H-2,3,4a,5a,6a,7a,8a,9a,10a,11a,12a,13a,15,16,17a,18a,19a,20a,21a,22a,23a,24a,25a,26a-tetracosaazabispentaleno[1''',6''':5'',6'',7'']cycloocta[1'',2'',3'':3',4']pentaleno(1',6':5,6,7)cycloocta(1,2,3-gh:1',2',3'-g'h')cycloocta(1,2,3-cd:5,6,7-c'd')dipentalene-1,4,6,8,10,12,14,17,19,21,23,25-dodecone ChEBI
Registry Numbers Types Sources
1445189 Gmelin Registry Number Gmelin
1445227 Gmelin Registry Number Gmelin
4933186 Beilstein Registry Number Beilstein
80262-44-8 CAS Registry Number ChemIDplus
Last Modified
22 January 2009

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