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CHEBI:99869 - 2-[(2S,4aS,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide

ChEBI IDCHEBI:99869
ChEBI Name2-[(2S,4aS,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide
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DownloadsMolfile
FormulaC33H38N4O5S
Net Charge0
Average Mass602.757
Monoisotopic Mass602.25629
SMILESCN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@@H]21
InChIInChI=1S/C33H38N4O5S/c1-36-28-11-10-25(17-31(38)35-24-13-14-37(20-24)19-22-6-3-2-4-7-22)42-30(28)21-41-29-12-9-23(16-27(29)33(36)40)34-32(39)18-26-8-5-15-43-26/h2-9,12,15-16,24-25,28,30H,10-11,13-14,17-21H2,1H3,(H,34,39)(H,35,38)/t24-,25-,28-,30-/m0/s1
InChIKeyYIAMBQQGWRAZTQ-TVGCTAMQSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
2-[(2S,4aS,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide (CHEBI:99869) is a aromatic amine (CHEBI:33860)
Manual XrefsDatabases
LSM-11248LINCS