1.0 2010-04-08 22:10:05 UTC 2025-11-18 23:35:24 UTC FDB012271 Cyclosquamosin C Constituent of the seeds of Annona squamosa (sugar apple). Cyclosquamosin C is found in fruits. Cyclosquamosin C C39H65N9O11S 868.06 867.452425123 3-[(3S,9S,12S,15S,21S,24S,27S)-24-[(2R)-butan-2-yl]-11,14,17,23,26-pentahydroxy-21-[(1S)-1-hydroxyethyl]-12-[2-(methoxysulfanyl)ethyl]-19-methyl-15-(2-methylpropyl)-2,8,20-trioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,22,25-pentaen-9-yl]propanimidic acid 3-[(3S,9S,12S,15S,21S,24S,27S)-24-[(2R)-butan-2-yl]-11,14,17,23,26-pentahydroxy-21-[(1S)-1-hydroxyethyl]-12-[2-(methoxysulfanyl)ethyl]-19-methyl-15-(2-methylpropyl)-2,8,20-trioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,22,25-pentaen-9-yl]propanimidic acid 71-30-7 [H][C@@](C)(O)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@]2([H])CCCN2C(=O)[C@]2([H])CCCN2C(=O)[C@]([H])(CCC(O)=N)N=C(O)[C@]([H])(CCSOC)N=C(O)[C@]([H])(CC(C)C)N=C(O)CN(C)C1=O)[C@]([H])(C)CC InChI=1S/C39H65N9O11S/c1-8-22(4)31-36(55)45-32(23(5)49)39(58)46(6)20-30(51)41-26(19-21(2)3)34(53)42-24(15-18-60-59-7)33(52)43-25(13-14-29(40)50)37(56)48-17-10-12-28(48)38(57)47-16-9-11-27(47)35(54)44-31/h21-28,31-32,49H,8-20H2,1-7H3,(H2,40,50)(H,41,51)(H,42,53)(H,43,52)(H,44,54)(H,45,55)/t22-,23+,24+,25+,26+,27+,28+,31+,32+/m1/s1 FIFLPXKROTYZFP-XQJMZRAESA-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 Aliphatic heteropolycyclic compounds Alpha amino acids and derivatives Azacyclic compounds Carbonyl compounds Fatty amides Hydrocarbon derivatives Lactams Macrolactams Organic oxides Organic thioperoxides Organonitrogen compounds Organopnictogen compounds Primary carboxylic acid amides Pyrrolidines Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Tertiary carboxylic acid amides Alcohol Aliphatic heteropolycyclic compound Alpha-amino acid or derivatives Alpha-oligopeptide Azacycle Carbonyl group Carboxamide group Fatty acyl Fatty amide Hydrocarbon derivative Lactam Macrolactam Organic nitrogen compound Organic oxide Organic oxygen compound Organic thioperoxide Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary carboxylic acid amide Pyrrolidine Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Tertiary carboxylic acid amide logp 1.05 ALOGPS logs -3.70 ALOGPS solubility 1.75e-01 g/l ALOGPS logp -0.83 ChemAxon pka_strongest_acidic -0.64 ChemAxon pka_strongest_basic 12.57 ChemAxon iupac 3-[(3S,9S,12S,15S,21S,24S,27S)-24-[(2R)-butan-2-yl]-11,14,17,23,26-pentahydroxy-21-[(1S)-1-hydroxyethyl]-12-[2-(methoxysulfanyl)ethyl]-19-methyl-15-(2-methylpropyl)-2,8,20-trioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,22,25-pentaen-9-yl]propanimidic acid ChemAxon average_mass 868.06 ChemAxon mono_mass 867.452425123 ChemAxon smiles [H][C@@](C)(O)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@]2([H])CCCN2C(=O)[C@]2([H])CCCN2C(=O)[C@]([H])(CCC(O)=N)N=C(O)[C@]([H])(CCSOC)N=C(O)[C@]([H])(CC(C)C)N=C(O)CN(C)C1=O)[C@]([H])(C)CC ChemAxon formula C39H65N9O11S ChemAxon inchi InChI=1S/C39H65N9O11S/c1-8-22(4)31-36(55)45-32(23(5)49)39(58)46(6)20-30(51)41-26(19-21(2)3)34(53)42-24(15-18-60-59-7)33(52)43-25(13-14-29(40)50)37(56)48-17-10-12-28(48)38(57)47-16-9-11-27(47)35(54)44-31/h21-28,31-32,49H,8-20H2,1-7H3,(H2,40,50)(H,41,51)(H,42,53)(H,43,52)(H,44,54)(H,45,55)/t22-,23+,24+,25+,26+,27+,28+,31+,32+/m1/s1 ChemAxon inchikey FIFLPXKROTYZFP-XQJMZRAESA-N ChemAxon polar_surface_area 297.42 ChemAxon refractivity 232.29 ChemAxon polarizability 90.09 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 17 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 72213 Specdb::MsMs 72214 Specdb::MsMs 72215 Specdb::MsMs 131058 Specdb::MsMs 131059 Specdb::MsMs 131060 Specdb::MsMs 3605359 Specdb::MsMs 3605360 Specdb::MsMs 3605361 Specdb::MsMs 3605362 Specdb::MsMs 3605363 Specdb::MsMs 3605364 Fruits Unknown generic