1.0 2010-04-08 22:10:02 UTC 2019-11-26 03:06:20 UTC FDB012184 Cyclosquamosin G Constituent of the seeds of Annona squamosa (sugar apple). Cyclosquamosin G is found in fruits. C39H60N8O10S 833.02 832.415311338 12-(butan-2-yl)-6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-9-methyl-3-[2-(methylsulfanyl)ethyl]-15-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone 6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-15-isopropyl-9-methyl-3-[2-(methylsulfanyl)ethyl]-12-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone CCC(C)C1NC(=O)C(C)NC(=O)C(NC(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)CNC(=O)C(NC1=O)C(C)C)C(C)O InChI=1S/C39H60N8O10S/c1-8-21(4)31-37(55)44-30(20(2)3)36(54)40-19-29(50)42-27(18-24-11-13-25(49)14-12-24)39(57)47-16-9-10-28(47)35(53)43-26(15-17-58-7)34(52)46-32(23(6)48)38(56)41-22(5)33(51)45-31/h11-14,20-23,26-28,30-32,48-49H,8-10,15-19H2,1-7H3,(H,40,54)(H,41,56)(H,42,50)(H,43,53)(H,44,55)(H,45,51)(H,46,52) VUONXKFMSHMZHX-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 Dialkylthioethers Hydrocarbon derivatives Lactams Macrolactams Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrrolidines Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds 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 Dialkylthioether Hydrocarbon derivative Lactam Macrolactam Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Phenol Pyrrolidine Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Tertiary carboxylic acid amide Thioether logp 0.62 ALOGPS logs -4.14 ALOGPS solubility 5.98e-02 g/l ALOGPS logp -0.99 ChemAxon pka_strongest_acidic 9.5 ChemAxon pka_strongest_basic -6 ChemAxon iupac 12-(butan-2-yl)-6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-9-methyl-3-[2-(methylsulfanyl)ethyl]-15-(propan-2-yl)-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 833.02 ChemAxon mono_mass 832.415311338 ChemAxon smiles CCC(C)C1NC(=O)C(C)NC(=O)C(NC(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)CNC(=O)C(NC1=O)C(C)C)C(C)O ChemAxon formula C39H60N8O10S ChemAxon inchi InChI=1S/C39H60N8O10S/c1-8-21(4)31-37(55)44-30(20(2)3)36(54)40-19-29(50)42-27(18-24-11-13-25(49)14-12-24)39(57)47-16-9-10-28(47)35(53)43-26(15-17-58-7)34(52)46-32(23(6)48)38(56)41-22(5)33(51)45-31/h11-14,20-23,26-28,30-32,48-49H,8-10,15-19H2,1-7H3,(H,40,54)(H,41,56)(H,42,50)(H,43,53)(H,44,55)(H,45,51)(H,46,52) ChemAxon inchikey VUONXKFMSHMZHX-UHFFFAOYSA-N ChemAxon polar_surface_area 264.47 ChemAxon refractivity 213.82 ChemAxon polarizability 84.85 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 10 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 69186 Specdb::MsMs 69187 Specdb::MsMs 69188 Specdb::MsMs 127401 Specdb::MsMs 127402 Specdb::MsMs 127403 Specdb::MsMs 3605341 Specdb::MsMs 3605342 Specdb::MsMs 3605343 Specdb::MsMs 3605344 Specdb::MsMs 3605345 Specdb::MsMs 3605346 Fruits Unknown generic