iron(3+); [(Z)-3-methyl-5-[3-[5-[3-[[(Z)-3-methyl-5-oxidanyl-pent-2-enoyl]-oxidanidyl-amino]propyl]-3,6-bis(oxidanylidene)piperazin-2-yl]propyl-oxidanidyl-amino]-5-oxidanylidene-pent-3-enyl] 2-acetamido-5-[[(E)-3-methyl-4,5-bis(oxidanyl)pent-2-enoyl]-oxidanidyl-amino]pentanoate

Systemtic Name: iron(3+); [(Z)-3-methyl-5-[3-[5-[3-[[(Z)-3-methyl-5-oxidanyl-pent-2-enoyl]-oxidanidyl-amino]propyl]-3,6-bis(oxidanylidene)piperazin-2-yl]propyl-oxidanidyl-amino]-5-oxidanylidene-pent-3-enyl] 2-acetamido-5-[[(E)-3-methyl-4,5-bis(oxidanyl)pent-2-enoyl]-oxidanidyl-amino]pentanoate Openeye Name: ferric [(Z)-5-[3-[5-[3-[[(Z)-5-hydroxy-3-methyl-pent-2-enoyl]-oxido-amino]propyl]-3,6-dioxo-piperazin-2-yl]propyl-oxido-amino]-3-methyl-5-oxo-pent-3-enyl] 2-acetamido-5-[[(E)-4,5-dihydroxy-3-methyl-pent-2-enoyl]-oxido-amino]pentanoate CAS Name: 2-acetamido-5-[[(E)-4,5-dihydroxy-3-methyl-1-oxopent-2-enyl]-oxidoamino]pentanoic acid [(Z)-5-[3-[5-[3-[[(Z)-5-hydroxy-3-methyl-1-oxopent-2-enyl]-oxidoamino]propyl]-3,6-dioxo-2-piperazinyl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] ester; iron(3+) IUPAC Name: [(Z)-5-[3-[5-[3-[[(Z)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-acetamido-5-[[(E)-4,5-dihydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate; iron(3+) Traditional Name: ferric 2-acetamido-5-[[(E)-4,5-dihydroxy-3-methyl-pent-2-enoyl]-oxido-amino]valeric acid [(Z)-5-[3-[5-[3-[[(Z)-5-hydroxy-3-methyl-pent-2-enoyl]-oxido-amino]propyl]-3,6-diketo-piperazin-2-yl]propyl-oxido-amino]-5-keto-3-methyl-pent-3-enyl] ester Formula: C35H53FeN6O14 MolecularWeight: 837.67212

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C(=O)C=C(C)CCOC(=O)C(CCCN(C(=O)C=C(C)C(CO)O)[O-])NC(=O)C)[O-])[O-])CCO.[Fe+3]

Isomeric SMILES

C/C(=C/C(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C(=O)/C=C(/C)\CCOC(=O)C(CCCN(C(=O)/C=C(\C)/C(CO)O)[O-])NC(=O)C)[O-])[O-])/CCO.[Fe+3]

InChI

InChI=1S/C35H53N6O14.Fe/c1-22(11-16-42)18-30(46)39(52)13-5-8-26-33(49)38-27(34(50)37-26)9-6-14-40(53)31(47)19-23(2)12-17-55-35(51)28(36-25(4)44)10-7-15-41(54)32(48)20-24(3)29(45)21-43;/h18-20,26-29,42-43,45H,5-17,21H2,1-4H3,(H,36,44)(H,37,50)(H,38,49);/q-3;+3/b22-18-,23-19-,24-20+;