N-[(1S,3R,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][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide (CHEBI:98427)

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CHEBI:98427 - N-[(1S,3R,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][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide

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ChEBI ID	CHEBI:98427
ChEBI Name	N-[(1S,3R,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][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
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Downloads	Molfile

Formula	C31H30N2O7
Net Charge	0
Average Mass	542.588
Monoisotopic Mass	542.20530
SMILES	O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)c1ccc2c(c1)OCO2
InChI	InChI=1S/C31H30N2O7/c34-16-28-30-24(13-22(39-28)14-29(35)33-10-9-18-3-1-2-4-20(18)15-33)23-12-21(6-8-25(23)40-30)32-31(36)19-5-7-26-27(11-19)38-17-37-26/h1-8,11-12,22,24,28,30,34H,9-10,13-17H2,(H,32,36)/t22-,24-,28+,30+/m1/s1
InChIKey	DMKXNQOLMYQXCN-CVKAHQGVSA-N

ChEBI Ontology

Outgoing Relation(s)
	N-[(1S,3R,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][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide (CHEBI:98427) is a isoquinolines (CHEBI:24922)

Manual Xrefs	Databases
LSM-9806	LINCS