1-[[(3R,9S,10S)-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]-1-methyl-3-propan-2-ylurea (CHEBI:128093)

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CHEBI:128093 - 1-[[(3R,9S,10S)-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]-1-methyl-3-propan-2-ylurea

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ChEBI ID	CHEBI:128093
ChEBI Name	1-[[(3R,9S,10S)-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]-1-methyl-3-propan-2-ylurea
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Last Modified	3 March 2016
Downloads	Molfile

Formula	C34H49N5O8
Net Charge	0
Average Mass	655.793
Monoisotopic Mass	655.35811
SMILES	CC(C)NC(=O)N(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/C34H49N5O8/c1-21(2)35-34(43)38(6)18-31-22(3)17-39(23(4)19-40)32(41)27-15-25(10-12-28(27)47-24(5)9-7-8-14-44-31)36-33(42)37-26-11-13-29-30(16-26)46-20-45-29/h10-13,15-16,21-24,31,40H,7-9,14,17-20H2,1-6H3,(H,35,43)(H2,36,37,42)/t22-,23+,24+,31+/m0/s1
InChIKey	IOKLDKVGVLLSQI-GPYNCYNASA-N

ChEBI Ontology

Outgoing Relation(s)
	1-[[(3R,9S,10S)-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]-1-methyl-3-propan-2-ylurea (CHEBI:128093) is a azamacrocycle (CHEBI:52898)
	1-[[(3R,9S,10S)-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]-1-methyl-3-propan-2-ylurea (CHEBI:128093) is a lactam (CHEBI:24995)

Manual Xrefs	Databases
LSM-39649	LINCS