CHEBI:127110 - (2R)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (2R)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol
ChEBI ID CHEBI:127110
Stars This entity has been manually annotated by a third party.
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Formula C25H36N2O3
Net Charge 0
Average Mass 412.566
Monoisotopic Mass 412.27259
InChI InChI=1S/C25H36N2O3/c1-19(29)4-5-20-6-8-22(9-7-20)25-23-17-26(16-21-10-14-30-15-11-21)12-2-3-13-27(23)24(25)18-28/h6-9,19,21,23-25,28-29H,2-3,10-18H2,1H3/t19-,23-,24+,25-/m1/s1
InChIKey BFTPGHPTOTYTCQ-SXPGVMETSA-N
SMILES C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4)O
ChEBI Ontology
Outgoing (2R)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol (CHEBI:127110) is a azetidines (CHEBI:38777)
(2R)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol (CHEBI:127110) is a benzenes (CHEBI:22712)
(2R)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol (CHEBI:127110) is a ring assembly (CHEBI:36820)
Manual Xref Database
LSM-38672 LINCS
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