tetrasodium 2-[3-[(1Z,4Z,9Z,15Z)-18-[3-[[1,4-bis(oxidanidyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanylidene-propyl]-12-ethenyl-3,8,13,17-tetramethyl-7-[(E)-2-nitrosoethenyl]-8-oxidanyl-22,23-dihydro-21H-porphyrin-2-yl]propanoylamino]butanedioate

Systemtic Name: tetrasodium 2-[3-[(1Z,4Z,9Z,15Z)-18-[3-[[1,4-bis(oxidanidyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanylidene-propyl]-12-ethenyl-3,8,13,17-tetramethyl-7-[(E)-2-nitrosoethenyl]-8-oxidanyl-22,23-dihydro-21H-porphyrin-2-yl]propanoylamino]butanedioate Openeye Name: tetrasodium 2-[3-[(1Z,4Z,9Z,15Z)-18-[3-[(1-carboxylato-3-oxido-3-oxo-propyl)amino]-3-oxo-propyl]-8-hydroxy-3,8,13,17-tetramethyl-7-[(E)-2-nitrosovinyl]-12-vinyl-22,23-dihydro-21H-porphyrin-2-yl]propanoylamino]butanedioate CAS Name: tetrasodium 2-[[3-[(1Z,4Z,9Z,15Z)-18-[3-[(1,4-dioxido-1,4-dioxobutan-2-yl)amino]-3-oxopropyl]-12-ethenyl-8-hydroxy-3,8,13,17-tetramethyl-7-[(E)-2-nitrosoethenyl]-22,23-dihydro-21H-porphyrin-2-yl]-1-oxopropyl]amino]butanedioate IUPAC Name: tetrasodium 2-[3-[(1Z,4Z,9Z,15Z)-18-[3-[(1,4-dioxido-1,4-dioxobutan-2-yl)amino]-3-oxopropyl]-12-ethenyl-8-hydroxy-3,8,13,17-tetramethyl-7-[(E)-2-nitrosoethenyl]-22,23-dihydro-21H-porphyrin-2-yl]propanoylamino]butanedioate Traditional Name: tetrasodium 2-[3-[(1Z,4Z,9Z,15Z)-18-[3-[(1-carboxylato-3-keto-3-oxido-propyl)amino]-3-keto-propyl]-8-hydroxy-3,8,13,17-tetramethyl-7-[(E)-2-nitrosovinyl]-12-vinyl-22,23-dihydro-21H-porphin-2-yl]propanoylamino]succinate Formula: C42H41N7Na4O12 MolecularWeight: 927.77372

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(C(=C(N5)C=C1N2)C=CN=O)(C)O)C=C)C)C(=C3CCC(=O)NC(CC(=O)[O-])C(=O)[O-])C)CCC(=O)NC(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CC\1=C(/C/2=C/C3=N/C(=C\C4=C(C(=C(N4)/C=C\5/C(C(=C(N5)/C=C1\N2)/C=C/N=O)(C)O)C=C)C)/C(=C3CCC(=O)NC(CC(=O)[O-])C(=O)[O-])C)CCC(=O)NC(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C42H45N7O12.4Na/c1-6-22-19(2)26-13-27-20(3)23(7-9-36(50)48-33(40(56)57)17-38(52)53)29(44-27)15-30-24(8-10-37(51)49-34(41(58)59)18-39(54)55)21(4)28(45-30)14-32-25(11-12-43-61)42(5,60)35(47-32)16-31(22)46-26;;;;/h6,11-16,33-34,45-47,60H,1,7-10,17-18H2,2-5H3,(H,48,50)(H,49,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59);;;;/q;4*+1/p-4/b12-11+,27-13-,28-14-,30-15-,35-16-;;;;