iron(3+) ion N-(3-{5,17-bis[3-(N-oxidoacetamido)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl}propyl)-N-oxidoacetamide

• ChemBase ID: 127412
• Molecular Formular: C27H42FeN9O12
• Molecular Mass: 740.52048
• Monoisotopic Mass: 740.23023033
• SMILES: CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-])[O-].[Fe+3]
• Canonical SMILES: O=C1NCC(=O)NCC(=O)NC(CCCN(C(=O)C)[O-])C(=O)NC(C(=O)NC(C(=O)NC1)CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-].[Fe+3]
• InChI: InChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3
• InChIKey: GGUNGDGGXMHBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion N-(3-{5,17-bis[3-(N-oxidoacetamido)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl}propyl)-N-oxidoacetamide
• IUPAC Traditional name: iron(3+) ion N-(3-{5,17-bis[3-(N-oxidoacetamido)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl}propyl)-N-oxidoacetamide
• Synonyms: Ferrichrome

Database IDs

• CAS Number: 15630-64-5
• PubChem SID: 162221733
• PubChem CID: 27424
• Wikipedia Title: Ferrichrome

CALCULATED PROPERTIES

• Acid pKa: 7.933105
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -7.209414
• LogD (pH = 7.4): -7.3286843
• Log P: -7.20782
• Molar Refractivity: 158.6964 cm^3
• Polarizability: 62.19191 Å^3
• Polar Surface Area: 304.71 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false