1-[(3S,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-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:94887)

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CHEBI:94887 - 1-[(3S,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-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

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ChEBI ID	CHEBI:94887
ChEBI Name	1-[(3S,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-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
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Last Modified	3 March 2016
Downloads	Molfile

Formula	C36H44F4N4O7S
Net Charge	0
Average Mass	752.828
Monoisotopic Mass	752.28668
SMILES	C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O
InChI	InChI=1S/C36H44F4N4O7S/c1-23-20-44(24(2)22-45)34(46)31-19-29(42-35(47)41-28-12-8-26(9-13-28)36(38,39)40)14-17-32(31)51-25(3)7-5-6-18-50-33(23)21-43(4)52(48,49)30-15-10-27(37)11-16-30/h8-17,19,23-25,33,45H,5-7,18,20-22H2,1-4H3,(H2,41,42,47)/t23-,24+,25-,33+/m0/s1
InChIKey	QFGLVRXJBRXPKG-CVBAWMJOSA-N

ChEBI Ontology

Outgoing Relation(s)
	1-[(3S,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-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:94887) is a azamacrocycle (CHEBI:52898)
	1-[(3S,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-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:94887) is a lactam (CHEBI:24995)

Manual Xrefs	Databases
LSM-6106	LINCS