CHEBI:103486 - 1-[(3S,9S,10S)-12-[(2S)-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]-3-propan-2-ylurea

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1-[(3S,9S,10S)-12-[(2S)-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]-3-propan-2-ylurea
ChEBI ID CHEBI:103486
Stars This entity has been manually annotated by a third party.
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Formula C32H49N5O5
Net Charge 0
Average Mass 583.763
Monoisotopic Mass 583.37337
InChI InChI=1S/C32H49N5O5/c1-22(2)34-32(40)35-27-10-11-29-28(17-27)31(39)37(24(4)21-38)18-23(3)30(41-16-8-7-9-25(5)42-29)20-36(6)19-26-12-14-33-15-13-26/h10-15,17,22-25,30,38H,7-9,16,18-21H2,1-6H3,(H2,34,35,40)/t23-,24-,25-,30+/m0/s1
InChIKey YBLKRDGTGIUFGT-DNHJLFCISA-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)CC3=CC=NC=C3
ChEBI Ontology
Outgoing 1-[(3S,9S,10S)-12-[(2S)-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]-3-propan-2-ylurea (CHEBI:103486) is a azamacrocycle (CHEBI:52898)
1-[(3S,9S,10S)-12-[(2S)-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]-3-propan-2-ylurea (CHEBI:103486) is a lactam (CHEBI:24995)
Manual Xref Database
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