CHEBI:106128 - (2R)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (2R)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
ChEBI ID CHEBI:106128
Stars This entity has been manually annotated by a third party.
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Formula C27H34N2O7S
Net Charge 0
Average Mass 530.635
Monoisotopic Mass 530.20867
InChI InChI=1S/C27H34N2O7S/c1-19-14-29(20(2)17-30)37(31,32)27-10-8-21(6-5-11-33-4)12-25(27)36-26(19)16-28(3)15-22-7-9-23-24(13-22)35-18-34-23/h7-10,12-13,19-20,26,30H,11,14-18H2,1-4H3/t19-,20+,26-/m0/s1
InChIKey RYIFWOIJOZENBD-UNVFRBQDSA-N
SMILES C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO
ChEBI Ontology
Outgoing (2R)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:106128) is a benzodioxoles (CHEBI:38298)
Manual Xref Database
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