1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-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:131069)

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CHEBI:131069 - 1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-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:131069
ChEBI Name	1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-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	C34H43F3N4O7S2
Net Charge	0
Average Mass	740.867
Monoisotopic Mass	740.25253
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(=O)(=O)c3cccs3)ccc2O1
InChI	InChI=1S/C34H43F3N4O7S2/c1-22-19-41(23(2)21-42)32(43)28-18-27(39-50(45,46)31-9-7-17-49-31)14-15-29(28)48-24(3)8-5-6-16-47-30(22)20-40(4)33(44)38-26-12-10-25(11-13-26)34(35,36)37/h7,9-15,17-18,22-24,30,39,42H,5-6,8,16,19-21H2,1-4H3,(H,38,44)/t22-,23+,24+,30-/m0/s1
InChIKey	MAFQTNOLKRXSIQ-YTNVWYNJSA-N

ChEBI Ontology

Outgoing Relation(s)
	1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-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:131069) is a azamacrocycle (CHEBI:52898)
	1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-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:131069) is a lactam (CHEBI:24995)

Manual Xrefs	Databases
LSM-42617	LINCS