Molecule ID: 49852338

IUPAC Name: iron(3+);2-[4-[[6-[(7-methoxy-7-oxoheptanoyl)-oxidoamino]-1-[4-[(1-oxido-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl]oxy-1-oxohexan-2-yl]carbamoyl]-4,5-dihydro-1,3-oxazol-2-yl]phenolate

Description: The molecule is an iron coordination entity being a complex of desferriexochelin 772SM with iron(3+). It is an iron coordination entity and a methyl ester. It derives from a desferriexochelin 772MS.

SMILES: COC(=O)CCCCCC(=O)N([O-])CCCCC(N=C(O)C1COC(c2ccccc2[O-])=N1)C(=O)OC(C)CC(O)=NC1CCCCN([O-])C1=O.[Fe+3]

SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][O-1][C][C][C][C][C][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O-1][=N][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][O][=N][C][C][C][C][C][N][Branch1][C][O-1][C][Ring1][Branch2][=O].[Fe+3]

InChI: InChI=1S/C34H47N5O12.Fe/c1-22(20-28(41)35-24-13-8-11-19-39(48)33(24)45)51-34(46)25(14-9-10-18-38(47)29(42)16-4-3-5-17-30(43)49-2)36-31(44)26-21-50-32(37-26)23-12-6-7-15-27(23)40;/h6-7,12,15,22,24-26,40H,3-5,8-11,13-14,16-21H2,1-2H3,(H,35,41)(H,36,44);/q-2;+3/p-1

Molecular Properties:
- Polar Surface Area: 242.0 Ų
- LogP: nan