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CHEBI:98013 - 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide

ChEBI IDCHEBI:98013
ChEBI Name2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide
Stars
DownloadsMolfile
FormulaC24H28FN3O5
Net Charge0
Average Mass457.502
Monoisotopic Mass457.20130
SMILESO=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1
InChIInChI=1S/C24H28FN3O5/c25-18-3-1-2-16(10-18)12-27-23(30)11-20-4-5-21-22(33-20)15-32-14-19(29)13-28(21)24(31)17-6-8-26-9-7-17/h1-3,6-10,19-22,29H,4-5,11-15H2,(H,27,30)/t19-,20-,21+,22-/m0/s1
InChIKeyVWRSVZSWDSMGOW-KJJMTIBFSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide (CHEBI:98013) is a aromatic carboxylic acid (CHEBI:33859)
2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide (CHEBI:98013) is a pyridinemonocarboxylic acid (CHEBI:26420)
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