1.0 2016-05-22 05:55:59 UTC 2026-08-22 10:43:57 UTC Valnemulin SmallMolecule Valnemulin is a compound with the chemical formula C31H52N2O5S. Valnemulin belongs to the diterpenoids, a subclass of prenol lipids within the organic compounds. With an average molecular weight of 564.83 g/mol, Valnemulin is a heavy molecule. This substance has been identified in four recorded sources, including drinking water and water supply (drinking water), electrical and electronic equipment (electric hearing aids), and household cleaning and consumer products (pipe accessories and other smoking requisites). The recorded exposure route for this compound is oral. C31H52N2O5S 564.83 564.359693956 (2R)-2-amino-N-{2-[(2-{[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0¹,⁸]tetradecan-6-yl]oxy}-2-oxoethyl)sulfanyl]-2-methylpropyl}-3-methylbutanimidic acid valnemulin 101312-92-9 [H][C@@](N)(C(C)C)C(O)=NCC(C)(C)SCC(=O)O[C@]1([H])C[C@@](C)(C=C)[C@@]([H])(O)[C@]([H])(C)[C@]23CCC(=O)[C@@]2([H])[C@@]1(C)[C@]([H])(C)CC3 InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1 LLYYNOVSVPBRGV-MVNKZKPCSA-N Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Pleuromutilin and derivatives Alpha amino acid amides Carboxylic acid esters Dialkylthioethers Hydrocarbon derivatives Ketones Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines Organic oxides Organopnictogen compounds Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Valine and derivatives Alcohol Aliphatic homopolycyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Amine Amino acid or derivatives Carbonyl group Carboxamide group Carboxylic acid derivative Carboxylic acid ester Dialkylthioether Fatty acyl Fatty amide Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Pleuromutilin Primary aliphatic amine Primary amine Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Thioether Valine or derivatives Aliphatic homopolycyclic compounds Detected and Not Quantified logp 5.3 logp 4.40 ALOGPS logs -5.67 ALOGPS solubility 1.20e-03 g/l ALOGPS logp 2.52 ChemAxon pka_strongest_acidic 2 ChemAxon pka_strongest_basic 9.68 ChemAxon iupac (2R)-2-amino-N-{2-[(2-{[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0¹,⁸]tetradecan-6-yl]oxy}-2-oxoethyl)sulfanyl]-2-methylpropyl}-3-methylbutanimidic acid ChemAxon average_mass 564.83 ChemAxon mono_mass 564.359693956 ChemAxon smiles [H][C@@](N)(C(C)C)C(O)=NCC(C)(C)SCC(=O)O[C@]1([H])C[C@@](C)(C=C)[C@@]([H])(O)[C@]([H])(C)[C@]23CCC(=O)[C@@]2([H])[C@@]1(C)[C@]([H])(C)CC3 ChemAxon formula C31H52N2O5S ChemAxon inchi InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1 ChemAxon inchikey LLYYNOVSVPBRGV-MVNKZKPCSA-N ChemAxon polar_surface_area 122.21 ChemAxon refractivity 156.99 ChemAxon polarizability 63.1 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bf3479ce0> DB19713 9850878 8026591