Ferrirhodin
[CAS# 29825-06-7]

Identification

• Name: Ferrirhodin
• Synonyms: Ferric (Z)-N-[3-[11,14-Bis(Hydroxymethyl)-5,8-Bis[3-[[(E)-5-Hydroxy-3-Methyl-Pent-2-Enoyl]-Oxido-Amino]Propyl]-3,6,9,12,15,18-Hexaoxo-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Propyl]-5-Hydroxy-3-Methyl-N-Oxido-Pent-2-Enamide; Ferric (Z)-N-[3-[11,14-Bis(Hydroxymethyl)-5,8-Bis[3-[[(E)-5-Hydroxy-3-Methyl-1-Oxopent-2-Enyl]-Oxidoamino]Propyl]-3,6,9,12,15,18-Hexaoxo-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Propyl]-5-Hydroxy-3-Methyl-N-Oxidopent-2-Enamide; Ferric (Z)-N-[3-[5,8-Bis[3-[[(E)-5-Hydroxy-3-Methyl-Pent-2-Enoyl]-Oxido-Amino]Propyl]-3,6,9,12,15,18-Hexaketo-11,14-Dimethylol-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Propyl]-5-Hydroxy-3-Methyl-N-Oxido-Pent-2-Enamide
• Molecular Formula: C₄₁H₆₄FeN₉O₁₇
• Molecular Weight: 1010.85
• CAS Registry Number: 29825-06-7
• SMILES: C(C1NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC1=O)CO)CO)CCCN([O-])C(=O)\C=C(/CCO)C)CCCN([O-])C(=O)\C=C(\CCO)C)CCN([O-])C(=O)\C=C(\CCO)C.[Fe+3]
• InChI: 1S/C41H64N9O17.Fe/c1-25(10-16-51)19-34(57)48(65)13-4-7-28-38(61)44-29(8-5-14-49(66)35(58)20-26(2)11-17-52)39(62)45-30(9-6-15-50(67)36(59)21-27(3)12-18-53)40(63)47-32(24-55)41(64)46-31(23-54)37(60)42-22-33(56)43-28;/h19-21,28-32,51-55H,4-18,22-24H2,1-3H3,(H,42,60)(H,43,56)(H,44,61)(H,45,62)(H,46,64)(H,47,63);/q-3;+3/b25-19-,26-20+,27-21+
• InChIKey: WYTZLTBHGVBLNK-UJFAXPGFSA-N