1.0 2010-04-08 22:10:02 UTC 2019-11-26 03:06:20 UTC FDB012183 Cyclosquamosin F Constituent of the seeds of Annona squamosa (sugar apple). Cyclosquamosin F is found in fruits. C36H54N8O11 774.873 774.391204591 9,12-bis(1-hydroxyethyl)-15-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-6-(2-methylpropyl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone 9,12-bis(1-hydroxyethyl)-15-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-6-(2-methylpropyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone CC(C)CC1NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(C)NC(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(NC1=O)C(C)O)C(C)O InChI=1S/C36H54N8O11/c1-17(2)14-24-32(51)42-29(21(6)46)35(54)43-28(20(5)45)34(53)41-25(15-22-9-11-23(47)12-10-22)31(50)37-16-27(48)38-19(4)36(55)44-13-7-8-26(44)33(52)39-18(3)30(49)40-24/h9-12,17-21,24-26,28-29,45-47H,7-8,13-16H2,1-6H3,(H,37,50)(H,38,48)(H,39,52)(H,40,49)(H,41,53)(H,42,51)(H,43,54) XLTMDOFLUKZVOQ-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 Pyrrolidines Secondary alcohols 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 Pyrrolidine Secondary alcohol Secondary carboxylic acid amide Tertiary carboxylic acid amide logp -0.36 ALOGPS logs -3.29 ALOGPS solubility 4.00e-01 g/l ALOGPS logp -3.2 ChemAxon pka_strongest_acidic 9.5 ChemAxon pka_strongest_basic -6 ChemAxon iupac 9,12-bis(1-hydroxyethyl)-15-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-6-(2-methylpropyl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone ChemAxon average_mass 774.873 ChemAxon mono_mass 774.391204591 ChemAxon smiles CC(C)CC1NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(C)NC(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(NC1=O)C(C)O)C(C)O ChemAxon formula C36H54N8O11 ChemAxon inchi InChI=1S/C36H54N8O11/c1-17(2)14-24-32(51)42-29(21(6)46)35(54)43-28(20(5)45)34(53)41-25(15-22-9-11-23(47)12-10-22)31(50)37-16-27(48)38-19(4)36(55)44-13-7-8-26(44)33(52)39-18(3)30(49)40-24/h9-12,17-21,24-26,28-29,45-47H,7-8,13-16H2,1-6H3,(H,37,50)(H,38,48)(H,39,52)(H,40,49)(H,41,53)(H,42,51)(H,43,54) ChemAxon inchikey XLTMDOFLUKZVOQ-UHFFFAOYSA-N ChemAxon polar_surface_area 284.7 ChemAxon refractivity 193.77 ChemAxon polarizability 78.78 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 11 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 48480 Specdb::MsMs 48481 Specdb::MsMs 48482 Specdb::MsMs 173700 Specdb::MsMs 173701 Specdb::MsMs 173702 Specdb::MsMs 3605335 Specdb::MsMs 3605336 Specdb::MsMs 3605337 Specdb::MsMs 3605338 Specdb::MsMs 3605339 Specdb::MsMs 3605340 Fruits Unknown generic