1.0 2010-04-08 22:06:09 UTC 2019-11-26 02:59:54 UTC FDB004243 Phaeophorbide . Phaeophorbid b, methyl ester Phaeophorbide b methyl ester C36H38N4O6 622.7101 622.279134968 methyl 11,16-diethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate methyl 11,16-diethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate CCC1=C2NC(C=C3N=C(C(CCC(=O)OC)C3C)C3=C4N=C(C=C5NC(=C2)C(C=O)=C5CC)C(C)=C4C(=O)C3C(=O)OC)=C1C InChI=1S/C36H38N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h12-15,17,21,32,37-38H,8-11H2,1-7H3/b23-12?,24-12?,25-13?,26-14?,27-13?,28-14?,33-31- ATGWBOWMZVPOGA-SSUROSQXSA-N belongs to the class of organic compounds known as chlorins. These are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages. Chlorins Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds Aryl alkyl ketones Aryl-aldehydes Azacyclic compounds Dicarboxylic acids and derivatives Fatty acid esters Heteroaromatic compounds Hydrocarbon derivatives Methyl esters Organic oxides Organonitrogen compounds Organopnictogen compounds Phorbines Substituted pyrroles Vinylogous amides 1,3-dicarbonyl compound Aldehyde Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Aryl-aldehyde Azacycle Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chlorin Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Heteroaromatic compound Hydrocarbon derivative Ketone Methyl ester Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phorbine skeleton Pyrrole Substituted pyrrole Vinylogous amide logp 4.62 ALOGPS logs -4.78 ALOGPS solubility 1.03e-02 g/l ALOGPS logp 4.18 ChemAxon pka_strongest_acidic -0.26 ChemAxon pka_strongest_basic 6.15 ChemAxon iupac methyl 11,16-diethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate ChemAxon average_mass 622.7101 ChemAxon mono_mass 622.279134968 ChemAxon smiles CCC1=C2NC(C=C3N=C(C(CCC(=O)OC)C3C)C3=C4N=C(C=C5NC(=C2)C(C=O)=C5CC)C(C)=C4C(=O)C3C(=O)OC)=C1C ChemAxon formula C36H38N4O6 ChemAxon inchi InChI=1S/C36H38N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h12-15,17,21,32,37-38H,8-11H2,1-7H3/b23-12?,24-12?,25-13?,26-14?,27-13?,28-14?,33-31- ChemAxon inchikey ATGWBOWMZVPOGA-SSUROSQXSA-N ChemAxon polar_surface_area 144.1 ChemAxon refractivity 173.73 ChemAxon polarizability 71.33 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1220689 Specdb::MsMs 1220690 Specdb::MsMs 1220691 Specdb::MsMs 1336369 Specdb::MsMs 1336370 Specdb::MsMs 1336371 Oat Type 1 specific Avena sativa 4498