iron(3+); (E)-N-[6,15,27-tris[3-[ethanoyl(oxidanidyl)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide

Systemtic Name: iron(3+); (E)-N-[6,15,27-tris[3-[ethanoyl(oxidanidyl)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide Openeye Name: ferric (E)-N-[6,15,27-tris[3-[acetyl(oxido)amino]propyl]-18-(hydroxymethyl)-21-isopropyl-12-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide CAS Name: iron(3+); (E)-N-[6,15,27-tris[3-[acetyl(oxido)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-decenamide IUPAC Name: iron(3+); (E)-N-[6,15,27-tris[3-[acetyl(oxido)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide Traditional Name: ferric (E)-N-[6,15,27-tris[3-[acetyl(oxido)amino]propyl]-21-isopropyl-2,5,8,11,14,17,20,23,26,29-decaketo-12-methyl-18-methylol-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide Formula: C51H82FeN13O19 MolecularWeight: 1237.11748

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC=CCC(=O)NC1COC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC1=O)CCCN(C(=O)C)[O-])C(C)C)CO)CCCN(C(=O)C)[O-])C)CCCN(C(=O)C)[O-].[Fe+3]

Isomeric SMILES

CCCCCC/C=C/CC(=O)NC1COC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC1=O)CCCN(C(=O)C)[O-])C(C)C)CO)CCCN(C(=O)C)[O-])C)CCCN(C(=O)C)[O-].[Fe+3]

InChI

InChI=1S/C51H82N13O19.Fe/c1-8-9-10-11-12-13-14-21-40(69)57-39-29-83-43(72)27-54-46(74)35(18-15-22-62(80)32(5)66)56-41(70)25-52-45(73)31(4)55-48(76)37(20-17-24-64(82)34(7)68)59-49(77)38(28-65)60-51(79)44(30(2)3)61-42(71)26-53-47(75)36(58-50(39)78)19-16-23-63(81)33(6)67;/h13-14,30-31,35-39,44,65H,8-12,15-29H2,1-7H3,(H,52,73)(H,53,75)(H,54,74)(H,55,76)(H,56,70)(H,57,69)(H,58,78)(H,59,77)(H,60,79)(H,61,71);/q-3;+3/b14-13+;