1.0 2010-04-08 22:10:02 UTC 2025-11-18 23:34:36 UTC FDB012179 Cyclosquamosin A Constituent of the seeds of Annona squamosa (sugar apple). Cyclosquamosin A is found in fruits. C31H43N7O8 641.726 641.317311373 15-benzyl-18-(hydroxymethyl)-3-(propan-2-yl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosane-2,5,11,14,17,20,23-heptone 15-benzyl-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosane-2,5,11,14,17,20,23-heptone CC(C)C1NC(=O)C2CCCN2C(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)CNC(=O)C2CCCN2C1=O InChI=1S/C31H43N7O8/c1-18(2)26-31(46)38-13-7-10-22(38)29(44)32-15-24(40)34-21(17-39)28(43)35-20(14-19-8-4-3-5-9-19)27(42)33-16-25(41)37-12-6-11-23(37)30(45)36-26/h3-5,8-9,18,20-23,26,39H,6-7,10-17H2,1-2H3,(H,32,44)(H,33,42)(H,34,40)(H,35,43)(H,36,45) MRKIEHJOWYDIFL-UHFFFAOYSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Oligopeptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds Alpha amino acids and derivatives Azacyclic compounds Benzene and substituted derivatives Carbonyl compounds Cyclic peptides Hydrocarbon derivatives Lactams Macrolactams Organic oxides Organonitrogen compounds Organopnictogen compounds Primary alcohols Pyrrolidines Secondary carboxylic acid amides Tertiary carboxylic acid amides Alcohol Alpha-amino acid or derivatives Alpha-oligopeptide Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Cyclic alpha peptide Hydrocarbon derivative Lactam Macrolactam Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Pyrrolidine Secondary carboxylic acid amide Tertiary carboxylic acid amide logp -0.40 ALOGPS logs -2.83 ALOGPS solubility 9.39e-01 g/l ALOGPS logp -2.9 ChemAxon pka_strongest_acidic 11.47 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 15-benzyl-18-(hydroxymethyl)-3-(propan-2-yl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosane-2,5,11,14,17,20,23-heptone ChemAxon average_mass 641.726 ChemAxon mono_mass 641.317311373 ChemAxon smiles CC(C)C1NC(=O)C2CCCN2C(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)CNC(=O)C2CCCN2C1=O ChemAxon formula C31H43N7O8 ChemAxon inchi InChI=1S/C31H43N7O8/c1-18(2)26-31(46)38-13-7-10-22(38)29(44)32-15-24(40)34-21(17-39)28(43)35-20(14-19-8-4-3-5-9-19)27(42)33-16-25(41)37-12-6-11-23(37)30(45)36-26/h3-5,8-9,18,20-23,26,39H,6-7,10-17H2,1-2H3,(H,32,44)(H,33,42)(H,34,40)(H,35,43)(H,36,45) ChemAxon inchikey MRKIEHJOWYDIFL-UHFFFAOYSA-N ChemAxon polar_surface_area 206.35 ChemAxon refractivity 162.63 ChemAxon polarizability 64.83 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 91419 Specdb::MsMs 91420 Specdb::MsMs 91421 Specdb::MsMs 154800 Specdb::MsMs 154801 Specdb::MsMs 154802 Specdb::MsMs 3605314 Specdb::MsMs 3605315 Specdb::MsMs 3605316 Specdb::MsMs 3605317 Specdb::MsMs 3605318 Specdb::MsMs 3605319 Fruits Unknown generic