CHEBI:127682 - 1-[[(3R,9R,10R)-16-(benzenesulfonamido)-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]-3-(4-fluorophenyl)-1-methylurea

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1-[[(3R,9R,10R)-16-(benzenesulfonamido)-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]-3-(4-fluorophenyl)-1-methylurea
ChEBI ID CHEBI:127682
Stars This entity has been manually annotated by a third party.
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Formula C35H45FN4O7S
Net Charge 0
Average Mass 684.820
Monoisotopic Mass 684.29930
InChI InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-48(44,45)30-11-6-5-7-12-30)17-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)35(43)37-28-15-13-27(36)14-16-28/h5-7,11-18,20,24-26,33,38,41H,8-10,19,21-23H2,1-4H3,(H,37,43)/t24-,25-,26-,33+/m1/s1
InChIKey NWAOHTRJRZZISF-WCPDHXNLSA-N
SMILES C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F
ChEBI Ontology
Outgoing 1-[[(3R,9R,10R)-16-(benzenesulfonamido)-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]-3-(4-fluorophenyl)-1-methylurea (CHEBI:127682) is a azamacrocycle (CHEBI:52898)
1-[[(3R,9R,10R)-16-(benzenesulfonamido)-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]-3-(4-fluorophenyl)-1-methylurea (CHEBI:127682) is a lactam (CHEBI:24995)
Manual Xref Database
LSM-39239 LINCS
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