CHEBI:114133 - 2-[[[(4S,5R)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid

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ChEBI Name 2-[[[(4S,5R)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid ChEBI ID CHEBI:114133 Stars This entity has been manually annotated by a third party. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C30H38N2O6S Net Charge 0 Average Mass 554.700 Monoisotopic Mass 554.24506 InChI InChI=1S/C30H38N2O6S/c1-21-17-32(22(2)20-33)39(36,37)29-15-14-24(13-12-23-8-4-5-9-23)16-27(29)38-28(21)19-31(3)18-25-10-6-7-11-26(25)30(34)35/h6-7,10-11,14-16,21-23,28,33H,4-5,8-9,17-20H2,1-3H3,(H,34,35)/t21-,22-,28-/m0/s1 InChIKey SXNCWASTISCGFX-VPYPWEPUSA-N SMILES C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)CC4=CC=CC=C4C(=O)O)[C@@H](C)CO Roles Classification Chemical Role(s): Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) View more via ChEBI Ontology ChEBI Ontology Outgoing 2-[[[(4S,5R)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:114133) is a benzoic acids (CHEBI:22723) Manual Xref Database LSM-25564 LINCS View more database links