CHEBI:207256 - Carbamidocyclophane C

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Carbamidocyclophane C
ChEBI ID CHEBI:207256
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C38H56Cl2N2O8
Net Charge 0
Average Mass 739.770
Monoisotopic Mass 738.34137
InChI InChI=1S/C38H56Cl2N2O8/c1-4-5-13-24-14-8-6-11-22(2)36(50-38(42)48)27-20-30(45)34(31(46)21-27)25(16-10-17-32(39)40)15-9-7-12-23(3)35(49-37(41)47)26-18-28(43)33(24)29(44)19-26/h18-25,32,35-36,43-46H,4-17H2,1-3H3,(H2,41,47)(H2,42,48)/t22-,23-,24?,25?,35+,36+/m0/s1
InChIKey GTNWJJTZQLWLEN-BSSQUUOISA-N
SMILES ClC(Cl)CCCC1C2=C(O)C=C([C@H](OC(=O)N)[C@H](CCCCC(CCCC)C3=C(C=C([C@@H]([C@H](CCCC1)C)OC(=O)N)C=C3O)O)C)C=C2O
Metabolite of Species Details
Nostoc (NCBI:txid1177) See: PubMed
ChEBI Ontology
Outgoing Carbamidocyclophane C (CHEBI:207256) is a phenols (CHEBI:33853)
IUPAC Name
[(2R,3S,13R,14S)-8-butyl-13-carbamoyloxy-19-(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
Manual Xref Database
17214517 ChemSpider
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