CHEBI:111830 - 2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

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ChEBI Name 2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
ChEBI ID CHEBI:111830
Stars This entity has been manually annotated by a third party.
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Formula C27H34N2O6S
Net Charge 0
Average Mass 514.636
Monoisotopic Mass 514.21376
InChI InChI=1S/C27H34N2O6S/c1-19-6-9-24(10-7-19)36(32,33)29-16-22(30)17-34-18-26-25(29)11-8-23(35-26)14-27(31)28-13-12-20-4-2-3-5-21(20)15-28/h2-7,9-10,22-23,25-26,30H,8,11-18H2,1H3/t22-,23+,25-,26+/m0/s1
InChIKey FLEYPJQSSYMTAJ-ALNDXVPUSA-N
SMILES CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)N4CCC5=CC=CC=C5C4)O
ChEBI Ontology
Outgoing 2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CHEBI:111830) is a sulfonamide (CHEBI:35358)
Manual Xref Database
LSM-23243 LINCS
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