1.0 2016-05-22 06:55:06 UTC 2026-08-22 14:34:45 UTC Atosiban SmallMolecule Atosiban is an organic compound with the chemical formula C43H67N11O12S2. Atosiban 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 994.19 g/mol, Atosiban is a heavy molecule. The compound is recorded as being found in or released from two sources: electrical and electronic equipment antennas, and gynecological pharmaceuticals and veterinary products. The recorded route of exposure for this substance is intravenous. Atosiban acts upon four recorded protein targets, serving as an antagonist of the oxytocin receptor (OXTR), the vasopressin V1a receptor (AVPR1A), the vasopressin V1b receptor (AVPR1B), and the vasopressin V2 receptor (AVPR2). C43H67N11O12S2 994.19 993.441208989 (2S)-5-amino-2-({[(2S)-1-[(4R,7S,10S,13S,16R)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-6,9,12,15,18-pentahydroxy-7-[(C-hydroxycarbonimidoyl)methyl]-10-[(1R)-1-hydroxyethyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(C-hydroxycarbonimidoyl)methyl]pentanimidic acid atosiban 90779-69-4 [H][C@](C)(O)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(CC2=CC=C(OCC)C=C2)N=C(O)CCSSC[C@]([H])(N=C(O)[C@]([H])(CC(O)=N)N=C1O)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCCN)C(O)=NCC(O)=N)[C@@]([H])(C)CC InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1 VWXRQYYUEIYXCZ-OBIMUBPZSA-N Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Thia fatty acids Carbonyl compounds Carboxylic acid salts Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic sodium salts Organic transition metal salts Organosulfur compounds Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid salt Dicarboxylic acid or derivatives Hydrocarbon derivative Organic alkali metal salt Organic oxide Organic oxygen compound Organic salt Organic sodium salt Organic transition metal salt Organooxygen compound Organosulfur compound Thia fatty acid Aliphatic acyclic compounds Detected and Not Quantified Atosiban Drug Metabolism Action Pathway SMP0144275 Atosiban Predicted Metabolism Pathway SMP0174873 logp -4.6 logp 1.28 ALOGPS logs -4.18 ALOGPS solubility 6.52e-02 g/l ALOGPS logp 0.19 ChemAxon pka_strongest_acidic 2.78 ChemAxon pka_strongest_basic 10.21 ChemAxon iupac (2S)-5-amino-2-({[(2S)-1-[(4R,7S,10S,13S,16R)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-6,9,12,15,18-pentahydroxy-7-[(C-hydroxycarbonimidoyl)methyl]-10-[(1R)-1-hydroxyethyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(C-hydroxycarbonimidoyl)methyl]pentanimidic acid ChemAxon average_mass 994.19 ChemAxon mono_mass 993.441208989 ChemAxon smiles [H][C@](C)(O)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(CC2=CC=C(OCC)C=C2)N=C(O)CCSSC[C@]([H])(N=C(O)[C@]([H])(CC(O)=N)N=C1O)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCCN)C(O)=NCC(O)=N)[C@@]([H])(C)CC ChemAxon formula C43H67N11O12S2 ChemAxon inchi InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1 ChemAxon inchikey VWXRQYYUEIYXCZ-OBIMUBPZSA-N ChemAxon polar_surface_area 392.08 ChemAxon refractivity 276.15 ChemAxon polarizability 102.62 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 22 ChemAxon donor_count 13 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bae893348> DB09059 68613 61877 BE0000844 BE0000165 BE0000773 BE0000293