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CHEBI:130029 - 1-[(3R,9S,10S)-9-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea

ChEBI IDCHEBI:130029
ChEBI Name1-[(3R,9S,10S)-9-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea
Stars
Last Modified3 March 2016
DownloadsMolfile
FormulaC35H46F3N5O8S
Net Charge0
Average Mass753.841
Monoisotopic Mass753.30192
SMILESCc1noc(C)c1S(=O)(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C
InChIInChI=1S/C35H46F3N5O8S/c1-21-18-43(22(2)20-44)33(45)29-17-28(40-34(46)39-27-12-10-26(11-13-27)35(36,37)38)14-15-30(29)50-23(3)9-7-8-16-49-31(21)19-42(6)52(47,48)32-24(4)41-51-25(32)5/h10-15,17,21-23,31,44H,7-9,16,18-20H2,1-6H3,(H2,39,40,46)/t21-,22-,23+,31+/m0/s1
InChIKeyQMGYLKINQXSPDQ-ZAUAPEEVSA-N
ChEBI Ontology
Outgoing Relation(s)
1-[(3R,9S,10S)-9-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea (CHEBI:130029) is a azamacrocycle (CHEBI:52898)
1-[(3R,9S,10S)-9-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea (CHEBI:130029) is a lactam (CHEBI:24995)
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