CHEBI:103572 - 4,4,4-trifluoro-N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4,4,4-trifluoro-N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide
ChEBI ID CHEBI:103572
Stars This entity has been manually annotated by a third party.
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Formula C30H47F3N4O6
Net Charge 0
Average Mass 616.714
Monoisotopic Mass 616.34477
InChI InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21-,22+,26-/m1/s1
InChIKey NPRRWKGRZALGNG-ZUVQJFRASA-N
SMILES C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F
ChEBI Ontology
Outgoing 4,4,4-trifluoro-N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide (CHEBI:103572) is a azamacrocycle (CHEBI:52898)
4,4,4-trifluoro-N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide (CHEBI:103572) is a lactam (CHEBI:24995)
Manual Xref Database
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Last Modified
03 March 2016