1.0 2010-04-08 22:13:29 UTC 2025-11-19 02:08:29 UTC FDB018076 Citrusin III Isolated from Citrus sinensis (orange). Citrusin III is found in sweet orange and citrus. C36H53N7O9 727.86 727.390476315 15-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3,6-bis(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosane-2,5,8,14,17,20,23-heptone 15-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3,6-bis(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosane-2,5,8,14,17,20,23-heptone 139626-30-5 CC(C)CC1NC(=O)C2CCCN2C(=O)C(CO)NC(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC1=O InChI=1S/C36H53N7O9/c1-20(2)15-24-32(48)41-26(16-21(3)4)35(51)42-13-5-7-28(42)34(50)40-25(17-22-9-11-23(45)12-10-22)31(47)37-18-30(46)38-27(19-44)36(52)43-14-6-8-29(43)33(49)39-24/h9-12,20-21,24-29,44-45H,5-8,13-19H2,1-4H3,(H,37,47)(H,38,46)(H,39,49)(H,40,50)(H,41,48) JXSBDUVWEXYABO-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Cyclic peptides 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 carboximidic acids Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Polyols Primary alcohols Propargyl-type 1,3-dipolar organic compounds Pyrrolidines Tertiary carboxylic acid amides 1-hydroxy-2-unsubstituted benzenoid Alcohol Alpha-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 Phenol Polyol Primary alcohol Propargyl-type 1,3-dipolar organic compound Pyrrolidine Tertiary carboxylic acid amide logp 0.34 ALOGPS logs -2.90 ALOGPS solubility 9.25e-01 g/l ALOGPS melting_point Mp 160-163° logp -0.96 ChemAxon pka_strongest_acidic 9.5 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 15-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3,6-bis(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosane-2,5,8,14,17,20,23-heptone ChemAxon average_mass 727.86 ChemAxon mono_mass 727.390476315 ChemAxon smiles CC(C)CC1NC(=O)C2CCCN2C(=O)C(CO)NC(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC1=O ChemAxon formula C36H53N7O9 ChemAxon inchi InChI=1S/C36H53N7O9/c1-20(2)15-24-32(48)41-26(16-21(3)4)35(51)42-13-5-7-28(42)34(50)40-25(17-22-9-11-23(45)12-10-22)31(47)37-18-30(46)38-27(19-44)36(52)43-14-6-8-29(43)33(49)39-24/h9-12,20-21,24-29,44-45H,5-8,13-19H2,1-4H3,(H,37,47)(H,38,46)(H,39,49)(H,40,50)(H,41,48) ChemAxon inchikey JXSBDUVWEXYABO-UHFFFAOYSA-N ChemAxon polar_surface_area 226.58 ChemAxon refractivity 187.46 ChemAxon polarizability 75.84 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 97095 Specdb::MsMs 97096 Specdb::MsMs 97097 Specdb::MsMs 161745 Specdb::MsMs 161746 Specdb::MsMs 161747 Specdb::MsMs 3606314 Specdb::MsMs 3606315 Specdb::MsMs 3606316 Specdb::MsMs 3607576 Specdb::MsMs 3607577 Specdb::MsMs 3607578 Citrus Unknown generic Sweet orange Type 1 specific Citrus sinensis 2711