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Concept information

... > organooxygen compound > carbonyl compound > carboxylic acid > aromatic carboxylic acid > benzoic acids > 2-[[[(4r,5s)-8-(2-cyclopentylethynyl)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^/{6/},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid
... > organooxygen compound > carbon oxoacid > carboxylic acid > aromatic carboxylic acid > benzoic acids > 2-[[[(4r,5s)-8-(2-cyclopentylethynyl)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^/{6/},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid
... > chemical entity > molecular entity > polyatomic entity > heteroatomic molecular entity > hydroxides > oxoacid > carbon oxoacid > carboxylic acid > aromatic carboxylic acid > benzoic acids > 2-[[[(4r,5s)-8-(2-cyclopentylethynyl)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^/{6/},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid
... > chemical entity > molecular entity > main group molecular entity > s-block molecular entity > hydrogen molecular entity > hydroxides > oxoacid > carbon oxoacid > carboxylic acid > aromatic carboxylic acid > benzoic acids > 2-[[[(4r,5s)-8-(2-cyclopentylethynyl)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^/{6/},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid
organic aromatic compound > aromatic carboxylic acid > benzoic acids > 2-[[[(4r,5s)-8-(2-cyclopentylethynyl)-2-[(2r)-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

Preferred term

2-[[[(4r,5s)-8-(2-cyclopentylethynyl)-2-[(2r)-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  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C30H38N2O6S

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-/m1/s1

inchikey

  • SXNCWASTISCGFX-DQCZWYHMSA-N

mass

  • 554.700

monoisotopicmass

  • 554.24506

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

subset

  • 2_STAR

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:114114

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