1.0 2026-09-21 20:58:54 UTC 2026-09-21 20:58:54 UTC FDB117090 tentoxin trans-(3S,6S,12Z)-12-benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone trans-(3S,6S,12Z)-12-benzylidene-3-isobutyl-1,6,7-trimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone C22H30N4O4 414.498 414.226705468 (3S,6S,12Z)-5,11-dihydroxy-1,6,7-trimethyl-3-(2-methylpropyl)-12-(phenylmethylidene)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione tentoxin [H]\C(C1=CC=CC=C1)=C1\N(C)C(=O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(C)N(C)C(=O)CN=C1O InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1 SIIRBDOFKDACOK-LFXZBHHUSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Oligopeptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteromonocyclic compounds Alpha amino acids and derivatives Azacyclic compounds Benzene and substituted derivatives Carbonyl compounds Hydrocarbon derivatives Lactams Macrolactams Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Tertiary carboxylic acid amides Alpha-amino acid or derivatives Alpha-oligopeptide Aromatic heteromonocyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Hydrocarbon derivative Lactam Macrolactam Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary carboxylic acid amide Tertiary carboxylic acid amide logp 2.01 ALOGPS logs -3.98 ALOGPS solubility 4.31e-02 g/l ALOGPS logp 1.98 ChemAxon pka_strongest_acidic 6.32 ChemAxon pka_strongest_basic 4.59 ChemAxon iupac (3S,6S,12Z)-5,11-dihydroxy-1,6,7-trimethyl-3-(2-methylpropyl)-12-(phenylmethylidene)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione ChemAxon average_mass 414.498 ChemAxon mono_mass 414.226705468 ChemAxon smiles [H]\C(C1=CC=CC=C1)=C1\N(C)C(=O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(C)N(C)C(=O)CN=C1O ChemAxon formula C22H30N4O4 ChemAxon inchi InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1 ChemAxon inchikey SIIRBDOFKDACOK-LFXZBHHUSA-N ChemAxon polar_surface_area 105.8 ChemAxon refractivity 115.39 ChemAxon polarizability 43.75 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 69417 Specdb::MsMs 69418 Specdb::MsMs 69419 Specdb::MsMs 127689 Specdb::MsMs 127690 Specdb::MsMs 127691