1.0 2016-05-22 06:37:34 UTC 2026-04-13 20:28:18 UTC Octreotide SmallMolecule Octreotide is an organic compound with the chemical formula C49H66N10O10S2. Octreotide 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 1,019 g/mol, Octreotide is a heavy molecule. This compound acts as a binder of the protein target Somatostatin receptor type 2 (SSTR2). It is found in or released from three recorded sources: hypothalamic hormones within healthcare, pharmaceuticals, and veterinary products; antennas in electrical and electronic equipment; and non-electric simulated smoking devices in household cleaning and consumer products. Recorded exposure routes for Octreotide include intramuscular, intravenous, oral, and subcutaneous administration. C49H66N10O10S2 1019.239 1018.440479762 (4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide (4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide 83150-76-9 C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)O)C(=O)N1 InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29?,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1 DEQANNDTNATYII-RRCPSWKPSA-N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 3-alkylindoles Alpha amino acid amides Amphetamines and derivatives Aralkylamines Azacyclic compounds Carbonyl compounds Cyclic peptides Fatty amides Heteroaromatic compounds Hydrocarbon derivatives Lactams Macrolactams Monoalkylamines N-acyl-alpha amino acids and derivatives Organic disulfides Organic oxides Organopnictogen compounds Phenylalanine and derivatives Primary alcohols Secondary alcohols Secondary carboxylic acid amides Substituted pyrroles 3-alkylindole Alcohol Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid or derivatives Amphetamine or derivatives Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Cyclic alpha peptide Fatty acyl Fatty amide Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Lactam Macrolactam Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives Organic disulfide Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylalanine or derivatives Primary alcohol Primary aliphatic amine Primary amine Pyrrole Secondary alcohol Secondary carboxylic acid amide Substituted pyrrole Aromatic heteropolycyclic compounds Detected and Not Quantified logp 0.42 ALOGPS logs -4.92 ALOGPS solubility 1.22e-02 g/l ALOGPS logp -1.4 ChemAxon pka_strongest_acidic 11.4 ChemAxon pka_strongest_basic 10.17 ChemAxon iupac (4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide ChemAxon average_mass 1019.239 ChemAxon mono_mass 1018.440479762 ChemAxon smiles C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)O)C(=O)N1 ChemAxon formula C49H66N10O10S2 ChemAxon inchi InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29?,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1 ChemAxon inchikey DEQANNDTNATYII-RRCPSWKPSA-N ChemAxon polar_surface_area 332.22 ChemAxon refractivity 269.77 ChemAxon polarizability 105.28 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 12 ChemAxon donor_count 13 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7221017e40> DB00104 383414 339723 BE0003528