CHEBI:117511 - 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester

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ChEBI Name 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester
ChEBI ID CHEBI:117511
Stars This entity has been manually annotated by a third party.
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Formula C21H22FNO7S
Net Charge 0
Average Mass 451.467
Monoisotopic Mass 451.11010
InChI InChI=1S/C21H22FNO7S/c1-28-20(25)10-14-9-17-16-8-13(4-7-18(16)30-21(17)19(11-24)29-14)23-31(26,27)15-5-2-12(22)3-6-15/h2-8,14,17,19,21,23-24H,9-11H2,1H3/t14-,17+,19-,21-/m1/s1
InChIKey KRPAMDJISYPLOJ-JLGOVJKGSA-N
SMILES COC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F
ChEBI Ontology
Outgoing 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester (CHEBI:117511) is a sulfonamide (CHEBI:35358)
Manual Xref Database
LSM-28960 LINCS
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