1-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (CHEBI:104756)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:104756 - 1-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

Take structure to advanced search

ChEBI ID	CHEBI:104756
ChEBI Name	1-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
Stars
Downloads	Molfile

Formula	C32H45F3N4O5
Net Charge	0
Average Mass	622.729
Monoisotopic Mass	622.33421
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(N(C)C)ccc2O1
InChI	InChI=1S/C32H45F3N4O5/c1-21-18-39(22(2)20-40)30(41)27-17-26(37(4)5)14-15-28(27)44-23(3)9-7-8-16-43-29(21)19-38(6)31(42)36-25-12-10-24(11-13-25)32(33,34)35/h10-15,17,21-23,29,40H,7-9,16,18-20H2,1-6H3,(H,36,42)/t21-,22+,23+,29-/m0/s1
InChIKey	QSYAMXVABCSWEP-KUFVDZEESA-N

ChEBI Ontology

Outgoing Relation(s)
	1-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (CHEBI:104756) is a azamacrocycle (CHEBI:52898)
	1-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (CHEBI:104756) is a lactam (CHEBI:24995)

Manual Xrefs	Databases
LSM-16119	LINCS