CHEBI:106749 - 1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-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

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ChEBI Name 1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-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 ID CHEBI:106749
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/c1-21-18-39(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-DGGNIJSCSA-N
SMILES C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F
ChEBI Ontology
Outgoing 1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-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:106749) is a azamacrocycle (CHEBI:52898)
1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-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:106749) is a lactam (CHEBI:24995)
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