1.0 2010-04-08 22:13:29 UTC 2019-11-26 03:15:40 UTC FDB018077 Citrusin IV Isolated from Citrus sinensis (orange). Citrusin IV is found in sweet orange and citrus. C41H55N9O14 897.94 897.386847487 3-[3,9-bis(2-carboxyethyl)-12-[(1H-indol-3-yl)methyl]-6-methyl-1,4,7,10,13,16,19,22-octaoxo-21-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanoic acid 3-[3,9-bis(2-carboxyethyl)-12-(1H-indol-3-ylmethyl)-21-isopropyl-6-methyl-1,4,7,10,13,16,19,22-octaoxo-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanoic acid 139626-31-6 CC(C)C1NC(=O)C(CCC(O)=O)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(CCC(O)=O)NC(=O)C2CCCN2C1=O InChI=1S/C41H55N9O14/c1-20(2)34-41(64)50-16-6-9-29(50)40(63)47-26(11-14-32(54)55)37(60)44-21(3)35(58)46-27(12-15-33(56)57)38(61)48-28(17-22-18-42-24-8-5-4-7-23(22)24)36(59)43-19-30(51)45-25(39(62)49-34)10-13-31(52)53/h4-5,7-8,18,20-21,25-29,34,42H,6,9-17,19H2,1-3H3,(H,43,59)(H,44,60)(H,45,51)(H,46,58)(H,47,63)(H,48,61)(H,49,62)(H,52,53)(H,54,55)(H,56,57) BZZYMYLXSCBOFH-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 3-alkylindoles Alpha amino acids and derivatives Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acids Cyclic peptides Heteroaromatic compounds Hydrocarbon derivatives Lactams Macrolactams Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrrolidines Secondary carboxylic acid amides Substituted pyrroles Tertiary carboxylic acid amides Tricarboxylic acids and derivatives 3-alkylindole Alpha-amino acid or derivatives Alpha-oligopeptide Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Cyclic alpha peptide Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Lactam Macrolactam Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Pyrrolidine Secondary carboxylic acid amide Substituted pyrrole Tertiary carboxylic acid amide Tricarboxylic acid or derivatives logp -0.30 ALOGPS logs -3.32 ALOGPS solubility 4.32e-01 g/l ALOGPS melting_point Mp 220-221° logp -3 ChemAxon pka_strongest_acidic 3.57 ChemAxon iupac 3-[3,9-bis(2-carboxyethyl)-12-[(1H-indol-3-yl)methyl]-6-methyl-1,4,7,10,13,16,19,22-octaoxo-21-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanoic acid ChemAxon average_mass 897.94 ChemAxon mono_mass 897.386847487 ChemAxon smiles CC(C)C1NC(=O)C(CCC(O)=O)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(CCC(O)=O)NC(=O)C2CCCN2C1=O ChemAxon formula C41H55N9O14 ChemAxon inchi InChI=1S/C41H55N9O14/c1-20(2)34-41(64)50-16-6-9-29(50)40(63)47-26(11-14-32(54)55)37(60)44-21(3)35(58)46-27(12-15-33(56)57)38(61)48-28(17-22-18-42-24-8-5-4-7-23(22)24)36(59)43-19-30(51)45-25(39(62)49-34)10-13-31(52)53/h4-5,7-8,18,20-21,25-29,34,42H,6,9-17,19H2,1-3H3,(H,43,59)(H,44,60)(H,45,51)(H,46,58)(H,47,63)(H,48,61)(H,49,62)(H,52,53)(H,54,55)(H,56,57) ChemAxon inchikey BZZYMYLXSCBOFH-UHFFFAOYSA-N ChemAxon polar_surface_area 351.7 ChemAxon refractivity 218.65 ChemAxon polarizability 91.03 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 14 ChemAxon donor_count 11 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 68565 Specdb::MsMs 68566 Specdb::MsMs 68567 Specdb::MsMs 126624 Specdb::MsMs 126625 Specdb::MsMs 126626 Specdb::MsMs 3606317 Specdb::MsMs 3606318 Specdb::MsMs 3606319 Specdb::MsMs 3606320 Specdb::MsMs 3606321 Specdb::MsMs 3606322 Citrus Unknown generic Sweet orange Type 1 specific Citrus sinensis 2711