1.0 2016-06-03 11:28:58 UTC 2026-04-15 16:59:28 UTC Apalcillin SmallMolecule Apalcillin is an organic compound with the chemical formula C25H23N5O6S. Apalcillin belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 521.55 g/mol, Apalcillin is a heavy molecule. It is identified as an antibiotic and is found in or released from two recorded sources: indoor air (air, dust & atmospheric transport) and healthcare, pharmaceuticals & veterinary products. Recorded exposure routes for this compound include inhalation and oral administration. C25H23N5O6S 521.55 521.136904655 (2S,5R)-6-{[(2R)-1-hydroxy-2-{[hydroxy(4-oxo-1,4-dihydro-1,5-naphthyridin-3-yl)methylidene]amino}-2-phenylethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2S,5R)-6-{[(2R)-1-hydroxy-2-{[hydroxy(4-oxo-1H-1,5-naphthyridin-3-yl)methylidene]amino}-2-phenylethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 63469-19-2 [H][C@](N=C(O)C1=CNC2=C(N=CC=C2)C1=O)(C(O)=NC1([H])C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C(O)=O)C1=CC=CC=C1 InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17?,19+,23-/m1/s1 XMQVYNAURODYCQ-YSDJCIHPSA-N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides Alpha amino acid amides Azacyclic compounds Azetidines Carbonyl compounds Carboxylic acids Dialkylthioethers Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives N-acyl-alpha amino acids and derivatives Naphthyridines Organic oxides Organonitrogen compounds Organopnictogen compounds Penicillins Phenylacetamides Pyridinecarboxylic acids and derivatives Secondary carboxylic acid amides Tertiary carboxylic acid amides Thiazolidines Thiohemiaminal derivatives Vinylogous amides Alpha peptide Alpha-amino acid amide Alpha-amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Azetidine Benzenoid Beta-lactam Carbonyl group Carboxamide group Carboxylic acid Dialkylthioether Diazanaphthalene Hemithioaminal Heteroaromatic compound Hydrocarbon derivative Lactam Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-substituted-alpha-amino acid Naphthyridine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Penam Penicillin Phenylacetamide Pyridine Pyridine carboxylic acid or derivatives Secondary carboxylic acid amide Tertiary carboxylic acid amide Thiazolidine Thioether Vinylogous amide Aromatic heteropolycyclic compounds Detected and Not Quantified logp 1.79 ALOGPS logs -4.10 ALOGPS solubility 4.12e-02 g/l ALOGPS logp 1.99 ChemAxon pka_strongest_acidic 3.05 ChemAxon pka_strongest_basic 2.41 ChemAxon iupac (2S,5R)-6-{[(2R)-1-hydroxy-2-{[hydroxy(4-oxo-1,4-dihydro-1,5-naphthyridin-3-yl)methylidene]amino}-2-phenylethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid ChemAxon average_mass 521.55 ChemAxon mono_mass 521.136904655 ChemAxon smiles [H][C@](N=C(O)C1=CNC2=C(N=CC=C2)C1=O)(C(O)=NC1([H])C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C(O)=O)C1=CC=CC=C1 ChemAxon formula C25H23N5O6S ChemAxon inchi InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17?,19+,23-/m1/s1 ChemAxon inchikey XMQVYNAURODYCQ-YSDJCIHPSA-N ChemAxon polar_surface_area 164.78 ChemAxon refractivity 133.93 ChemAxon polarizability 52.17 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 10 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7227c8a640> DB19777 107947 97069