1.0 2010-04-08 22:09:47 UTC 2019-11-26 03:05:18 UTC FDB011700 Glabrin C Constituent of the seeds of Annona glabra (pond apple). Glabrin C is found in alcoholic beverages and fruits. C41H64N8O9 812.9951 812.479625686 6-[(4-hydroxyphenyl)methyl]-15-methyl-12,18-bis(2-methylpropyl)-9,21-bis(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-[(4-hydroxyphenyl)methyl]-9,21-diisopropyl-15-methyl-12,18-bis(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(NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC1=O)C(C)C)C(C)C InChI=1S/C41H64N8O9/c1-21(2)17-28-36(53)43-25(9)35(52)45-29(18-22(3)4)37(54)48-34(24(7)8)41(58)49-16-10-11-31(49)39(56)42-20-32(51)44-30(19-26-12-14-27(50)15-13-26)38(55)47-33(23(5)6)40(57)46-28/h12-15,21-25,28-31,33-34,50H,10-11,16-20H2,1-9H3,(H,42,56)(H,43,53)(H,44,51)(H,45,52)(H,46,57)(H,47,55)(H,48,54) DDWIRDHTZAQZIO-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 carboxylic acid amides Tertiary carboxylic acid amides 1-hydroxy-2-unsubstituted benzenoid 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 carboxylic acid amide Tertiary carboxylic acid amide logp 1.78 ALOGPS logs -4.09 ALOGPS solubility 6.55e-02 g/l ALOGPS melting_point Mp 153° logp 1.05 ChemAxon pka_strongest_acidic 9.5 ChemAxon pka_strongest_basic -6 ChemAxon iupac 6-[(4-hydroxyphenyl)methyl]-15-methyl-12,18-bis(2-methylpropyl)-9,21-bis(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 812.9951 ChemAxon mono_mass 812.479625686 ChemAxon smiles CC(C)CC1NC(=O)C(NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC1=O)C(C)C)C(C)C ChemAxon formula C41H64N8O9 ChemAxon inchi InChI=1S/C41H64N8O9/c1-21(2)17-28-36(53)43-25(9)35(52)45-29(18-22(3)4)37(54)48-34(24(7)8)41(58)49-16-10-11-31(49)39(56)42-20-32(51)44-30(19-26-12-14-27(50)15-13-26)38(55)47-33(23(5)6)40(57)46-28/h12-15,21-25,28-31,33-34,50H,10-11,16-20H2,1-9H3,(H,42,56)(H,43,53)(H,44,51)(H,45,52)(H,46,57)(H,47,55)(H,48,54) ChemAxon inchikey DDWIRDHTZAQZIO-UHFFFAOYSA-N ChemAxon polar_surface_area 244.24 ChemAxon refractivity 213.51 ChemAxon polarizability 86.59 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 9 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 790488 Specdb::CMs 790489 Specdb::CMs 790490 Specdb::CMs 790491 Specdb::CMs 790492 Specdb::CMs 790493 Specdb::CMs 790494 Specdb::CMs 790495 Specdb::MsMs 48039 Specdb::MsMs 48040 Specdb::MsMs 48041 Specdb::MsMs 145869 Specdb::MsMs 145870 Specdb::MsMs 145871 Specdb::MsMs 2343488 Specdb::MsMs 2343489 Specdb::MsMs 2343490 Specdb::MsMs 2595043 Specdb::MsMs 2595044 Specdb::MsMs 2595045 HMDB33612 #<Reference:0x000055ce3336bc10> Alcoholic beverages Unknown generic Fruits Unknown generic