1-[[(3S,9S,10R)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-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-9-yl]methyl]-3-cyclohexyl-1-methylurea (CHEBI:128003)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:128003 - 1-[[(3S,9S,10R)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-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-9-yl]methyl]-3-cyclohexyl-1-methylurea

Take structure to advanced search

ChEBI ID	CHEBI:128003
ChEBI Name	1-[[(3S,9S,10R)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-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-9-yl]methyl]-3-cyclohexyl-1-methylurea
Stars
Last Modified	3 March 2016
Downloads	Molfile

Formula	C37H53N5O8
Net Charge	0
Average Mass	695.858
Monoisotopic Mass	695.38941
SMILES	C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)C(=O)NC1CCCCC1
InChI	InChI=1S/C37H53N5O8/c1-24-20-42(25(2)22-43)35(44)30-18-28(38-36(45)39-29-14-16-32-33(19-29)49-23-48-32)13-15-31(30)50-26(3)10-8-9-17-47-34(24)21-41(4)37(46)40-27-11-6-5-7-12-27/h13-16,18-19,24-27,34,43H,5-12,17,20-23H2,1-4H3,(H,40,46)(H2,38,39,45)/t24-,25-,26+,34-/m1/s1
InChIKey	XITHNPJDKKPLRP-YUKNNVIKSA-N

ChEBI Ontology

Outgoing Relation(s)
	1-[[(3S,9S,10R)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-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-9-yl]methyl]-3-cyclohexyl-1-methylurea (CHEBI:128003) is a azamacrocycle (CHEBI:52898)
	1-[[(3S,9S,10R)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-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-9-yl]methyl]-3-cyclohexyl-1-methylurea (CHEBI:128003) is a lactam (CHEBI:24995)

Manual Xrefs	Databases
LSM-39559	LINCS