1.0 2016-05-22 05:27:33 UTC 2026-08-23 03:11:13 UTC Gramicidin S SmallMolecule Gramicidin S is a compound with the chemical formula C60H92N12O10. Gramicidin S 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 1,141 g/mol, Gramicidin S is a heavy molecule. It is found in or released from healthcare, pharmaceuticals, and veterinary products as an antibiotic. Recorded exposure routes for this compound include inhalation and oral administration. C60H92N12O10 1141.47 1140.70593721 (3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-5,8,11,14,23,26,29,32-octahydroxy-6,24-bis(2-methylpropyl)-12,30-bis(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decaazatricyclo[31.3.0.0¹⁵,¹⁹]hexatriaconta-4,7,10,13,22,25,28,31-octaene-2,20-dione gramicidina S 113-73-5 [H][C@@]12CCCN1C(=O)[C@@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CCCN)N=C(O)[C@@]([H])(N=C(O)[C@]1([H])CCCN1C(=O)[C@@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CCCN)N=C(O)[C@@]([H])(N=C2O)C(C)C)C(C)C InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1 IUAYMJGZBVDSGL-XNNAEKOYSA-N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cyclic peptides Alpha amino acids and derivatives Azacyclic compounds Benzene and substituted derivatives Carbonyl compounds Cyclic carboximidic acids Hydrocarbon derivatives Lactams Monoalkylamines Organic oxides Organopnictogen compounds Polyols Propargyl-type 1,3-dipolar organic compounds Pyrrolidines Tertiary carboxylic acid amides Alpha-amino acid or derivatives Amine Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Cyclic alpha peptide Cyclic carboximidic acid Hydrocarbon derivative Lactam Monocyclic benzene moiety Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Polyol Primary aliphatic amine Primary amine Propargyl-type 1,3-dipolar organic compound Pyrrolidine Tertiary carboxylic acid amide Aromatic heteropolycyclic compounds homodetic cyclic peptide Detected and Not Quantified logp 4.6 logp 2.57 ALOGPS logs -4.85 ALOGPS solubility 1.60e-02 g/l ALOGPS logp 8.18 ChemAxon pka_strongest_acidic 3.08 ChemAxon iupac (3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-5,8,11,14,23,26,29,32-octahydroxy-6,24-bis(2-methylpropyl)-12,30-bis(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decaazatricyclo[31.3.0.0¹⁵,¹⁹]hexatriaconta-4,7,10,13,22,25,28,31-octaene-2,20-dione ChemAxon average_mass 1141.47 ChemAxon mono_mass 1140.70593721 ChemAxon smiles [H][C@@]12CCCN1C(=O)[C@@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CCCN)N=C(O)[C@@]([H])(N=C(O)[C@]1([H])CCCN1C(=O)[C@@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CCCN)N=C(O)[C@@]([H])(N=C2O)C(C)C)C(C)C ChemAxon formula C60H92N12O10 ChemAxon inchi InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1 ChemAxon inchikey IUAYMJGZBVDSGL-XNNAEKOYSA-N ChemAxon polar_surface_area 353.38 ChemAxon refractivity 312.52 ChemAxon polarizability 122.65 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 20 ChemAxon donor_count 10 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72a1868038> 73357 66085