1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (CHEBI:128032)

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CHEBI:128032 - 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

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ChEBI ID	CHEBI:128032
ChEBI Name	1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
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Last Modified	3 March 2016
Downloads	Molfile

Formula	C31H43F3N4O7S
Net Charge	0
Average Mass	672.767
Monoisotopic Mass	672.28046
SMILES	C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1
InChI	InChI=1S/C31H43F3N4O7S/c1-20-17-38(21(2)19-39)29(40)26-16-25(36-46(5,42)43)13-14-27(26)45-22(3)8-6-7-15-44-28(20)18-37(4)30(41)35-24-11-9-23(10-12-24)31(32,33)34/h9-14,16,20-22,28,36,39H,6-8,15,17-19H2,1-5H3,(H,35,41)/t20-,21+,22-,28-/m1/s1
InChIKey	JQKHDUWQEWCERO-BUUPBASBSA-N

ChEBI Ontology

Outgoing Relation(s)
	1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (CHEBI:128032) is a azamacrocycle (CHEBI:52898)
	1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (CHEBI:128032) is a lactam (CHEBI:24995)

Manual Xrefs	Databases
LSM-39588	LINCS