CHEBI:106753 - 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
ChEBI ID CHEBI:106753
Stars This entity has been manually annotated by a third party.
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Formula C32H45F3N4O5
Net Charge 0
Average Mass 622.720
Monoisotopic Mass 622.33421
InChI InChI=1S/C32H45F3N4O5/c1-22-18-39(23(2)21-40)31(42)27-17-26(37-30(41)10-13-32(33,34)35)8-9-28(27)44-24(3)7-5-6-16-43-29(22)20-38(4)19-25-11-14-36-15-12-25/h8-9,11-12,14-15,17,22-24,29,40H,5-7,10,13,16,18-21H2,1-4H3,(H,37,41)/t22-,23-,24-,29-/m1/s1
InChIKey CWMFJYTZROJEEY-RWJVBYDYSA-N
SMILES C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3
ChEBI Ontology
Outgoing 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide (CHEBI:106753) is a azamacrocycle (CHEBI:52898)
4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide (CHEBI:106753) is a lactam (CHEBI:24995)
Manual Xref Database
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Last Modified
03 March 2016