1.0 2010-04-08 22:13:29 UTC 2025-11-19 02:08:26 UTC FDB018074 Citrusin I Isolated from unripe Citrus unshiu (satsuma mandarin). Citrusin I is found in citrus. C34H53N7O9 703.838 703.390476315 15-benzyl-9-(butan-2-yl)-3,18-bis(1-hydroxyethyl)-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone 15-benzyl-3,18-bis(1-hydroxyethyl)-6-methyl-12-(2-methylpropyl)-9-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone 139626-28-1 CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(C)NC1=O)C(C)O)C(C)O InChI=1S/C34H53N7O9/c1-8-18(4)26-33(49)36-19(5)29(45)41-27(20(6)42)32(48)35-16-25(44)39-28(21(7)43)34(50)38-24(15-22-12-10-9-11-13-22)30(46)37-23(14-17(2)3)31(47)40-26/h9-13,17-21,23-24,26-28,42-43H,8,14-16H2,1-7H3,(H,35,48)(H,36,49)(H,37,46)(H,38,50)(H,39,44)(H,40,47)(H,41,45) LZVXYGLCVNPQDY-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 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 Secondary alcohols Secondary carboxylic acid amides Alcohol Alpha-amino acid or derivatives Alpha-oligopeptide Aromatic heteromonocyclic 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 Secondary alcohol Secondary carboxylic acid amide logp 0.40 ALOGPS logs -3.63 ALOGPS solubility 1.66e-01 g/l ALOGPS melting_point Mp 300° logp -1.3 ChemAxon pka_strongest_acidic 11.35 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 15-benzyl-9-(butan-2-yl)-3,18-bis(1-hydroxyethyl)-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone ChemAxon average_mass 703.838 ChemAxon mono_mass 703.390476315 ChemAxon smiles CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(C)NC1=O)C(C)O)C(C)O ChemAxon formula C34H53N7O9 ChemAxon inchi InChI=1S/C34H53N7O9/c1-8-18(4)26-33(49)36-19(5)29(45)41-27(20(6)42)32(48)35-16-25(44)39-28(21(7)43)34(50)38-24(15-22-12-10-9-11-13-22)30(46)37-23(14-17(2)3)31(47)40-26/h9-13,17-21,23-24,26-28,42-43H,8,14-16H2,1-7H3,(H,35,48)(H,36,49)(H,37,46)(H,38,50)(H,39,44)(H,40,47)(H,41,45) ChemAxon inchikey LZVXYGLCVNPQDY-UHFFFAOYSA-N ChemAxon polar_surface_area 244.16 ChemAxon refractivity 180.4 ChemAxon polarizability 71.97 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 9 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 98718 Specdb::MsMs 98719 Specdb::MsMs 98720 Specdb::MsMs 163695 Specdb::MsMs 163696 Specdb::MsMs 163697 Specdb::MsMs 3606302 Specdb::MsMs 3606303 Specdb::MsMs 3606304 Specdb::MsMs 3606305 Specdb::MsMs 3606306 Specdb::MsMs 3606307 Citrus Unknown generic