EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:100892 - 2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide

ChEBI IDCHEBI:100892
ChEBI Name2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide
Stars
DownloadsMolfile
FormulaC25H39N3O5
Net Charge0
Average Mass461.603
Monoisotopic Mass461.28897
SMILESCOc1ccc(CN2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCCN4CCCC4)CC[C@@H]32)cc1
InChIInChI=1S/C25H39N3O5/c1-31-21-6-4-19(5-7-21)15-28-16-20(29)17-32-18-24-23(28)9-8-22(33-24)14-25(30)26-10-13-27-11-2-3-12-27/h4-7,20,22-24,29H,2-3,8-18H2,1H3,(H,26,30)/t20-,22+,23-,24+/m0/s1
InChIKeyJSQZMBUYZHIIMM-KELGSRBJSA-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-[(3S,6aS,8R,10aS)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide (CHEBI:100892) is a aromatic amine (CHEBI:33860)
Manual XrefsDatabases
LSM-12266LINCS