N-[(1S,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide (CHEBI:101556)

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CHEBI:101556 - N-[(1S,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide

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ChEBI ID	CHEBI:101556
ChEBI Name	N-[(1S,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide
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Formula	C29H29N3O5
Net Charge	0
Average Mass	499.567
Monoisotopic Mass	499.21072
SMILES	O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)c1cccnc1
InChI	InChI=1S/C29H29N3O5/c33-17-26-28-24(13-22(36-26)14-27(34)32-11-9-18-4-1-2-5-20(18)16-32)23-12-21(7-8-25(23)37-28)31-29(35)19-6-3-10-30-15-19/h1-8,10,12,15,22,24,26,28,33H,9,11,13-14,16-17H2,(H,31,35)/t22-,24+,26-,28-/m0/s1
InChIKey	AAXDVORIQTTZBB-BQGAEBSMSA-N

ChEBI Ontology

Outgoing Relation(s)
	N-[(1S,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide (CHEBI:101556) is a isoquinolines (CHEBI:24922)

Manual Xrefs	Databases
LSM-12919	LINCS