1.0 2010-04-08 22:13:29 UTC 2019-11-26 03:15:40 UTC FDB018079 Cyclolinopeptide A Isolated from flax oil (Linum usitatissimum). Cyclolinopeptide A is found in flaxseed and fats and oils. C57H85N9O9 1040.3397 1039.647025363 (9S,12R,15S,18S,21S,24R,27S)-24,27-dibenzyl-15-[(2S)-butan-2-yl]-9,12,21-tris(2-methylpropyl)-18-(propan-2-yl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0³,⁷]tritriacontane-2,8,11,14,17,20,23,26,29-nonone (9S,12R,15S,18S,21S,24R,27S)-24,27-dibenzyl-15-[(2S)-butan-2-yl]-18-isopropyl-9,12,21-tris(2-methylpropyl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0³,⁷]tritriacontane-2,8,11,14,17,20,23,26,29-nonone 33302-55-5 CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O)C(C)C InChI=1S/C57H85N9O9/c1-11-37(10)48-55(73)61-40(28-33(2)3)49(67)62-44(30-35(6)7)56(74)66-27-19-25-46(66)57(75)65-26-18-24-45(65)53(71)60-43(32-39-22-16-13-17-23-39)51(69)59-42(31-38-20-14-12-15-21-38)50(68)58-41(29-34(4)5)52(70)63-47(36(8)9)54(72)64-48/h12-17,20-23,33-37,40-48H,11,18-19,24-32H2,1-10H3,(H,58,68)(H,59,69)(H,60,71)(H,61,73)(H,62,67)(H,63,70)(H,64,72)/t37-,40+,41-,42+,43-,44-,45?,46?,47-,48-/m0/s1 DTEHCBOGAUCOJT-NWGSHBOFSA-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 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 carboxylic acid amides Tertiary carboxylic acid amides 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 Pyrrolidine Secondary carboxylic acid amide Tertiary carboxylic acid amide logp 3.77 ALOGPS logs -4.95 ALOGPS solubility 1.18e-02 g/l ALOGPS melting_point Mp 243° logp 5.01 ChemAxon pka_strongest_acidic 11.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (9S,12R,15S,18S,21S,24R,27S)-24,27-dibenzyl-15-[(2S)-butan-2-yl]-9,12,21-tris(2-methylpropyl)-18-(propan-2-yl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0³,⁷]tritriacontane-2,8,11,14,17,20,23,26,29-nonone ChemAxon average_mass 1040.3397 ChemAxon mono_mass 1039.647025363 ChemAxon smiles CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O)C(C)C ChemAxon formula C57H85N9O9 ChemAxon inchi InChI=1S/C57H85N9O9/c1-11-37(10)48-55(73)61-40(28-33(2)3)49(67)62-44(30-35(6)7)56(74)66-27-19-25-46(66)57(75)65-26-18-24-45(65)53(71)60-43(32-39-22-16-13-17-23-39)51(69)59-42(31-38-20-14-12-15-21-38)50(68)58-41(29-34(4)5)52(70)63-47(36(8)9)54(72)64-48/h12-17,20-23,33-37,40-48H,11,18-19,24-32H2,1-10H3,(H,58,68)(H,59,69)(H,60,71)(H,61,73)(H,62,67)(H,63,70)(H,64,72)/t37-,40+,41-,42+,43-,44-,45?,46?,47-,48-/m0/s1 ChemAxon inchikey DTEHCBOGAUCOJT-NWGSHBOFSA-N ChemAxon polar_surface_area 244.32 ChemAxon refractivity 283.91 ChemAxon polarizability 112.84 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 9 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 296257 Specdb::MsMs 296258 Specdb::MsMs 296259 Specdb::MsMs 337513 Specdb::MsMs 337514 Specdb::MsMs 337515 Specdb::MsMs 2827914 Specdb::MsMs 2827915 Specdb::MsMs 2827916 Specdb::MsMs 2850526 Specdb::MsMs 2850527 Specdb::MsMs 2850528 HMDB38675 #<Reference:0x000055ce33004c98> Fats and oils Unknown generic Flaxseed Type 1 specific Linum usitatissimum 4006