CHEBI:130000 - N-[(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-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-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name N-[(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-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-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide
ChEBI ID CHEBI:130000
Stars This entity has been manually annotated by a third party.
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Formula C35H48N4O9S
Net Charge 0
Average Mass 700.844
Monoisotopic Mass 700.31420
InChI InChI=1S/C35H48N4O9S/c1-22-17-39(23(2)20-40)35(41)29-16-28(37-49(42,43)34-25(4)36-48-26(34)5)11-13-30(29)47-24(3)9-7-8-14-44-33(22)19-38(6)18-27-10-12-31-32(15-27)46-21-45-31/h10-13,15-16,22-24,33,37,40H,7-9,14,17-21H2,1-6H3/t22-,23-,24+,33-/m1/s1
InChIKey JMAGDYLBMGAGJH-PLIFDBFSSA-N
SMILES C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC5=C(C=C4)OCO5
ChEBI Ontology
Outgoing N-[(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-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-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide (CHEBI:130000) is a azamacrocycle (CHEBI:52898)
N-[(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-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-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide (CHEBI:130000) is a lactam (CHEBI:24995)
Manual Xref Database
LSM-41551 LINCS
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Last Modified
03 March 2016