N-[(1S,3R,4aS,9aR)-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-fluorobenzenesulfonamide (CHEBI:102886)

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CHEBI:102886 - N-[(1S,3R,4aS,9aR)-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-fluorobenzenesulfonamide

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ChEBI ID	CHEBI:102886
ChEBI Name	N-[(1S,3R,4aS,9aR)-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-fluorobenzenesulfonamide
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Formula	C29H29FN2O6S
Net Charge	0
Average Mass	552.624
Monoisotopic Mass	552.17304
SMILES	O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)N1CCc2ccccc2C1
InChI	InChI=1S/C29H29FN2O6S/c30-20-5-8-23(9-6-20)39(35,36)31-21-7-10-26-24(13-21)25-14-22(37-27(17-33)29(25)38-26)15-28(34)32-12-11-18-3-1-2-4-19(18)16-32/h1-10,13,22,25,27,29,31,33H,11-12,14-17H2/t22-,25+,27+,29-/m1/s1
InChIKey	RHYJRBPAXZYDBS-CMRYXKCBSA-N

ChEBI Ontology

Outgoing Relation(s)
	N-[(1S,3R,4aS,9aR)-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-fluorobenzenesulfonamide (CHEBI:102886) is a isoquinolines (CHEBI:24922)

Manual Xrefs	Databases
LSM-14232	LINCS