1.0 2010-04-08 22:12:22 UTC 2019-11-26 03:13:02 UTC FDB016319 Jubanine C Alkaloid from the stem bark of Zizyphus jujuba (Chinese date). Jubanine C is found in fruits. C39H47N5O5 665.821 665.357719639 N-[(10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide N-[(10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide 159226-00-3 CCC(C)C(N(C)C)C(=O)N1CCCC1C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CC=CC=C2)NC1=O)C1=CC=CC=C1 InChI=1S/C39H47N5O5/c1-5-26(2)34(43(3)4)39(48)44-24-12-17-32(44)37(46)42-33-35(29-15-10-7-11-16-29)49-30-20-18-27(19-21-30)22-23-40-36(45)31(41-38(33)47)25-28-13-8-6-9-14-28/h6-11,13-16,18-23,26,31-35H,5,12,17,24-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/b23-22- JMILOTKBOBTKBB-FCQUAONHSA-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 Alkyl aryl ethers Alpha amino acid amides Azacyclic compounds Benzene and substituted derivatives Carbonyl compounds Cyclic peptides Hydrocarbon derivatives Isoleucine and derivatives Lactams Macrolactams N-acyl-alpha amino acids and derivatives N-acylpyrrolidines Organic oxides Organopnictogen compounds Oxacyclic compounds Proline and derivatives Pyrrolidinecarboxamides Secondary carboxylic acid amides Tertiary carboxylic acid amides Trialkylamines Alkyl aryl ether Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Cyclic alpha peptide Ether Hydrocarbon derivative Isoleucine or derivatives Lactam Macrolactam Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide Secondary carboxylic acid amide Tertiary aliphatic amine Tertiary amine Tertiary carboxylic acid amide logp 4.56 ALOGPS logs -5.13 ALOGPS solubility 4.90e-03 g/l ALOGPS melting_point Mp 233-235° dec. logp 4.51 ChemAxon pka_strongest_acidic 10.91 ChemAxon pka_strongest_basic 8.09 ChemAxon iupac N-[(10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide ChemAxon average_mass 665.821 ChemAxon mono_mass 665.357719639 ChemAxon smiles CCC(C)C(N(C)C)C(=O)N1CCCC1C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CC=CC=C2)NC1=O)C1=CC=CC=C1 ChemAxon formula C39H47N5O5 ChemAxon inchi InChI=1S/C39H47N5O5/c1-5-26(2)34(43(3)4)39(48)44-24-12-17-32(44)37(46)42-33-35(29-15-10-7-11-16-29)49-30-20-18-27(19-21-30)22-23-40-36(45)31(41-38(33)47)25-28-13-8-6-9-14-28/h6-11,13-16,18-23,26,31-35H,5,12,17,24-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/b23-22- ChemAxon inchikey JMILOTKBOBTKBB-FCQUAONHSA-N ChemAxon polar_surface_area 120.08 ChemAxon refractivity 188.57 ChemAxon polarizability 70.59 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22246 Specdb::MsMs 44457 Specdb::MsMs 44458 Specdb::MsMs 44459 Specdb::MsMs 134409 Specdb::MsMs 134410 Specdb::MsMs 134411 Specdb::MsMs 2278346 Specdb::MsMs 2278347 Specdb::MsMs 2278348 Specdb::MsMs 3087472 Specdb::MsMs 3087473 Specdb::MsMs 3087474 HMDB37300 #<Reference:0x000055ce32d0ee08> Fruits Unknown generic