N-[(1R,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]-4-oxanecarboxamide (CHEBI:100601)

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CHEBI:100601 - N-[(1R,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]-4-oxanecarboxamide

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ChEBI ID	CHEBI:100601
ChEBI Name	N-[(1R,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]-4-oxanecarboxamide
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Formula	C29H34N2O6
Net Charge	0
Average Mass	506.599
Monoisotopic Mass	506.24169
SMILES	O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2)C1CCOCC1
InChI	InChI=1S/C29H34N2O6/c32-17-26-28-24(14-22(36-26)15-27(33)31-10-7-18-3-1-2-4-20(18)16-31)23-13-21(5-6-25(23)37-28)30-29(34)19-8-11-35-12-9-19/h1-6,13,19,22,24,26,28,32H,7-12,14-17H2,(H,30,34)/t22-,24+,26+,28-/m0/s1
InChIKey	AJGJMULVCJFZBU-XABOBXATSA-N

ChEBI Ontology

Outgoing Relation(s)
	N-[(1R,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]-4-oxanecarboxamide (CHEBI:100601) is a isoquinolines (CHEBI:24922)

Manual Xrefs	Databases
LSM-11975	LINCS