1.0 2010-04-08 22:10:02 UTC 2025-11-18 23:34:38 UTC FDB012182 Cyclosquamosin E Constituent of the seeds of Annona squamosa (sugar apple). Cyclosquamosin E is found in fruits. C50H65N9O13 1000.12 999.470183189 15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-(propan-2-yl)-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone 15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone CC(C)CC1NC(=O)C(NC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CO)NC1=O)C(C)C InChI=1S/C50H65N9O13/c1-27(2)20-35-44(66)57-39(26-60)47(69)54-36(21-29-7-13-32(61)14-8-29)45(67)53-37(22-30-9-15-33(62)16-10-30)46(68)56-38(23-31-11-17-34(63)18-12-31)50(72)59-19-5-6-40(59)48(70)52-24-41(64)51-25-42(65)58-43(28(3)4)49(71)55-35/h7-18,27-28,35-40,43,60-63H,5-6,19-26H2,1-4H3,(H,51,64)(H,52,70)(H,53,67)(H,54,69)(H,55,71)(H,56,68)(H,57,66)(H,58,65) UJEMFVIJLNQIEH-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 1-hydroxy-2-unsubstituted benzenoids 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 1-hydroxy-2-unsubstituted benzenoid 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 Phenol Primary alcohol Pyrrolidine Secondary carboxylic acid amide Tertiary carboxylic acid amide logp 1.11 ALOGPS logs -4.24 ALOGPS solubility 5.80e-02 g/l ALOGPS logp -0.54 ChemAxon pka_strongest_acidic 9.02 ChemAxon pka_strongest_basic -6 ChemAxon iupac 15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-(propan-2-yl)-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone ChemAxon average_mass 1000.12 ChemAxon mono_mass 999.470183189 ChemAxon smiles CC(C)CC1NC(=O)C(NC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CO)NC1=O)C(C)C ChemAxon formula C50H65N9O13 ChemAxon inchi InChI=1S/C50H65N9O13/c1-27(2)20-35-44(66)57-39(26-60)47(69)54-36(21-29-7-13-32(61)14-8-29)45(67)53-37(22-30-9-15-33(62)16-10-30)46(68)56-38(23-31-11-17-34(63)18-12-31)50(72)59-19-5-6-40(59)48(70)52-24-41(64)51-25-42(65)58-43(28(3)4)49(71)55-35/h7-18,27-28,35-40,43,60-63H,5-6,19-26H2,1-4H3,(H,51,64)(H,52,70)(H,53,67)(H,54,69)(H,55,71)(H,56,68)(H,57,66)(H,58,65) ChemAxon inchikey UJEMFVIJLNQIEH-UHFFFAOYSA-N ChemAxon polar_surface_area 334.03 ChemAxon refractivity 258.39 ChemAxon polarizability 99.1 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 13 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 167412 Specdb::MsMs 167413 Specdb::MsMs 167414 Specdb::MsMs 3605332 Specdb::MsMs 3605333 Specdb::MsMs 3605334 Specdb::MsMs 3606176 Specdb::MsMs 3606177 Specdb::MsMs 3606178 Fruits Unknown generic