CHEBI:104812 - N-[[(3R,9S,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]-N-methylbenzamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name N-[[(3R,9S,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]-N-methylbenzamide
ChEBI ID CHEBI:104812
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C31H45N3O5
Net Charge 0
Average Mass 539.707
Monoisotopic Mass 539.33592
InChI InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23-,24+,29+/m0/s1
InChIKey IMDGVULVCKQBDZ-PHBCIFJZSA-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)C3=CC=CC=C3
ChEBI Ontology
Outgoing N-[[(3R,9S,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]-N-methylbenzamide (CHEBI:104812) is a azamacrocycle (CHEBI:52898)
N-[[(3R,9S,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]-N-methylbenzamide (CHEBI:104812) is a lactam (CHEBI:24995)
Manual Xref Database
LSM-16175 LINCS
View more database links