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CHEBI:215620 - Carbamidocyclophane V

ChEBI IDCHEBI:215620
ChEBI NameCarbamidocyclophane V
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H53Cl4NO6
Net Charge0
Average Mass749.644
Monoisotopic Mass747.26270
SMILESC[C@H]1CCCC[C@H](CCCC(Cl)Cl)c2c(O)cc(cc2O)[C@H](OC(N)=O)[C@@H](C)CCCC[C@H](CCCC(Cl)Cl)c2c(O)cc(cc2O)C1
InChIInChI=1S/C37H53Cl4NO6/c1-22-9-3-5-11-26(14-8-16-33(40)41)35-30(45)20-27(21-31(35)46)36(48-37(42)47)23(2)10-4-6-12-25(13-7-15-32(38)39)34-28(43)18-24(17-22)19-29(34)44/h18-23,25-26,32-33,36,43-46H,3-17H2,1-2H3,(H2,42,47)/t22-,23-,25+,26+,36+/m0/s1
InChIKeyVIRGUKOCQNXUQX-KFCUGCEISA-N
Species of MetaboliteComponentSourceComments
Cylindrospermum stagnale BEA 0605B (ncbitaxon:2712154) - PubMed (33032099)
ChEBI Ontology
Outgoing Relation(s)
Carbamidocyclophane V (CHEBI:215620) is a phenols (CHEBI:33853)
IUPAC Name 
[(2R,3S,8R,14S,19R)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate