CHEBI:128059 - N'-(2-aminophenyl)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name N'-(2-aminophenyl)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide
ChEBI ID CHEBI:128059
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C42H59N5O6
Net Charge 0
Average Mass 729.949
Monoisotopic Mass 729.44653
InChI InChI=1S/C42H59N5O6/c1-30-26-47(31(2)29-48)42(51)35-25-34(44-40(49)20-9-6-10-21-41(50)45-37-19-12-11-18-36(37)43)22-23-38(35)53-32(3)15-13-14-24-52-39(30)28-46(4)27-33-16-7-5-8-17-33/h5,7-8,11-12,16-19,22-23,25,30-32,39,48H,6,9-10,13-15,20-21,24,26-29,43H2,1-4H3,(H,44,49)(H,45,50)/t30-,31-,32+,39+/m0/s1
InChIKey ZJSZSWKNFIYZAP-RXWODINSSA-N
SMILES C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4
ChEBI Ontology
Outgoing N'-(2-aminophenyl)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide (CHEBI:128059) is a azamacrocycle (CHEBI:52898)
N'-(2-aminophenyl)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide (CHEBI:128059) is a lactam (CHEBI:24995)
Manual Xref Database
LSM-39615 LINCS
View more database links
Last Modified
03 March 2016