1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea (CHEBI:104643)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:104643 - 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea

Take structure to advanced search

ChEBI ID	CHEBI:104643
ChEBI Name	1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
Stars
Downloads	Molfile

Formula	C33H48N4O7
Net Charge	0
Average Mass	612.768
Monoisotopic Mass	612.35230
SMILES	CCCN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C
InChI	InChI=1S/C33H48N4O7/c1-6-14-36(5)19-31-22(2)18-37(23(3)20-38)32(39)27-16-25(10-12-28(27)44-24(4)9-7-8-15-41-31)34-33(40)35-26-11-13-29-30(17-26)43-21-42-29/h10-13,16-17,22-24,31,38H,6-9,14-15,18-21H2,1-5H3,(H2,34,35,40)/t22-,23-,24-,31+/m0/s1
InChIKey	XLNHBFSEXGTYPK-ILSPQUDCSA-N

ChEBI Ontology

Outgoing Relation(s)
	1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea (CHEBI:104643) is a azamacrocycle (CHEBI:52898)
	1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea (CHEBI:104643) is a lactam (CHEBI:24995)

Manual Xrefs	Databases
LSM-16006	LINCS