1.0 2016-09-30 23:03:34 UTC 2020-04-22 15:11:58 UTC BMDB0003323 BMDB03323 Biotripyrrin-a (Z,Z)-2-[[3-(2-Carboxyethyl)-5-[(3-ethenyl-1,5-dihydro-4-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-2,5-dihydro-4-methyl-5-oxo-1H-pyrrole-3-propanoate (Z,Z)-2-[[3-(2-Carboxyethyl)-5-[(3-ethenyl-1,5-dihydro-4-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-2,5-dihydro-4-methyl-5-oxo-1H-pyrrole-3-propanoic acid 1,14,15,17-Tetrahydro-2,7,13-trimethyl-1,14- dioxo-3-vinyl-16H-tripyrrin-8,12-dipropionate 1,14,15,17-Tetrahydro-2,7,13-trimethyl-1,14- dioxo-3-vinyl-16H-tripyrrin-8,12-dipropionic acid Biotripyrrin a 3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoate Biotripyrrin-a C25H27N3O6 465.4984 465.189985611 3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid 3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-4-methyl-5-oxo-1H-pyrrol-3-yl]propanoic acid 158649-79-7 CC1=C(CCC(O)=O)\C(NC1=O)=C/C1=C(CCC(O)=O)C(C)=C(N1)\C=C1\NC(=O)C(C)=C1C=C InChI=1S/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26H,1,6-9H2,2-4H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)/b19-10+,21-11+ DXWHHYOVLWSVQD-WOEXBRBNSA-N belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Substituted pyrroles Azacyclic compounds Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrrolines Secondary carboxylic acid amides Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Heteroaromatic compound Hydrocarbon derivative Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrroline Secondary carboxylic acid amide Substituted pyrrole Aromatic heteromonocyclic compounds Solid logp 2.24 ALOGPS logs -4.20 ALOGPS logp 1.32 ChemAxon pka_strongest_acidic 3.91 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid ChemAxon average_mass 465.4984 ChemAxon mono_mass 465.189985611 ChemAxon smiles CC1=C(CCC(O)=O)\C(NC1=O)=C/C1=C(CCC(O)=O)C(C)=C(N1)\C=C1\NC(=O)C(C)=C1C=C ChemAxon formula C25H27N3O6 ChemAxon inchi InChI=1S/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26H,1,6-9H2,2-4H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)/b19-10+,21-11+ ChemAxon inchikey DXWHHYOVLWSVQD-WOEXBRBNSA-N ChemAxon polar_surface_area 148.59 ChemAxon refractivity 129.65 ChemAxon polarizability 49.25 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 22599 Specdb::CMs 38568 Specdb::CMs 147156 Specdb::MsMs 316183 Specdb::MsMs 316184 Specdb::MsMs 316185 Specdb::MsMs 362365 Specdb::MsMs 362366 Specdb::MsMs 362367 Specdb::MsMs 2326098 Specdb::MsMs 2326099 Specdb::MsMs 2326100 Specdb::MsMs 2612650 Specdb::MsMs 2612651 Specdb::MsMs 2612652 FDB023138 8474026 10298558 6881