CHEBI:96700 - 3-(4-tert-butylphenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-(4-tert-butylphenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea
ChEBI ID CHEBI:96700
Stars This entity has been manually annotated by a third party.
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Formula C27H42N6O4
Net Charge 0
Average Mass 514.661
Monoisotopic Mass 514.32675
InChI InChI=1S/C27H42N6O4/c1-19-14-33(20(2)17-34)25(35)8-7-13-32-15-23(29-30-32)18-37-24(19)16-31(6)26(36)28-22-11-9-21(10-12-22)27(3,4)5/h9-12,15,19-20,24,34H,7-8,13-14,16-18H2,1-6H3,(H,28,36)/t19-,20+,24+/m1/s1
InChIKey APMQHRQBDHMONS-NMMYMHLASA-N
SMILES C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(C)(C)C)N=N2)[C@@H](C)CO
ChEBI Ontology
Outgoing 3-(4-tert-butylphenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea (CHEBI:96700) is a azamacrocycle (CHEBI:52898)
3-(4-tert-butylphenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea (CHEBI:96700) is a lactam (CHEBI:24995)
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