1.0 2010-04-08 22:14:09 UTC 2025-11-19 02:17:12 UTC FDB019136 Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl) Constituent of the fruit peel of Citrus medica variety sarcodactylis. Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl) is found in citrus. C39H53N7O11 795.891 795.380305555 2-[17-benzyl-11-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]acetic acid [17-benzyl-11-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-8-isopropyl-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]acetic acid CC(C)CC1NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(NC1=O)C(C)C)C(C)O InChI=1S/C39H53N7O11/c1-20(2)15-26-37(55)45-32(21(3)4)38(56)46-33(22(5)47)39(57)44-28(17-24-11-13-25(48)14-12-24)35(53)43-27(16-23-9-7-6-8-10-23)34(52)40-19-30(49)41-29(18-31(50)51)36(54)42-26/h6-14,20-22,26-29,32-33,47-48H,15-19H2,1-5H3,(H,40,52)(H,41,49)(H,42,54)(H,43,53)(H,44,57)(H,45,55)(H,46,56)(H,50,51) UOANVDYNZBBTBP-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 heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alpha amino acids and derivatives Azacyclic compounds Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Cyclic peptides Hydrocarbon derivatives Lactams Macrolactams Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary alcohols Secondary carboxylic acid amides 1-hydroxy-2-unsubstituted benzenoid Alcohol Alpha-amino acid or derivatives Alpha-oligopeptide Aromatic heteromonocyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Cyclic alpha peptide Hydrocarbon derivative Lactam Macrolactam Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Secondary alcohol Secondary carboxylic acid amide logp 0.37 ALOGPS logs -4.09 ALOGPS solubility 6.41e-02 g/l ALOGPS logp -0.45 ChemAxon pka_strongest_acidic 4.06 ChemAxon pka_strongest_basic -6 ChemAxon iupac 2-[17-benzyl-11-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]acetic acid ChemAxon average_mass 795.891 ChemAxon mono_mass 795.380305555 ChemAxon smiles CC(C)CC1NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(NC1=O)C(C)C)C(C)O ChemAxon formula C39H53N7O11 ChemAxon inchi InChI=1S/C39H53N7O11/c1-20(2)15-26-37(55)45-32(21(3)4)38(56)46-33(22(5)47)39(57)44-28(17-24-11-13-25(48)14-12-24)35(53)43-27(16-23-9-7-6-8-10-23)34(52)40-19-30(49)41-29(18-31(50)51)36(54)42-26/h6-14,20-22,26-29,32-33,47-48H,15-19H2,1-5H3,(H,40,52)(H,41,49)(H,42,54)(H,43,53)(H,44,57)(H,45,55)(H,46,56)(H,50,51) ChemAxon inchikey UOANVDYNZBBTBP-UHFFFAOYSA-N ChemAxon polar_surface_area 281.46 ChemAxon refractivity 202.47 ChemAxon polarizability 80.24 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 11 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 86379 Specdb::MsMs 86380 Specdb::MsMs 86381 Specdb::MsMs 148665 Specdb::MsMs 148666 Specdb::MsMs 148667 Specdb::MsMs 3606458 Specdb::MsMs 3606459 Specdb::MsMs 3606460 Specdb::MsMs 3606461 Specdb::MsMs 3606462 Specdb::MsMs 3606463 Citrus Unknown generic