ISDA: 5GGX

Structural Complex

Chemical ID: DEF

IUPAC Name: DEFEROXAMINE MESYLATE FE(III) COMPLEX

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C27 H49 Fe N6 O11 S

Molecular weight: 721.622

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 3

Rotatable Bonds: 32

Heavy Atoms: 46

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H49N6O11S.Fe/c1-3-25(36)31(39)20-10-4-7-17-28-23(34)13-15-26(37)32(40)21-11-5-8-18-29-24(35)14-16-27(38)33(41)22-12-6-9-19-30-44-45(2,42)43;/h30H,3-22H2,1-2H3,(H,28,34)(H,29,35);/q-3;+3
InChIKey	InChI	1.06	UZNCKXZKODNQDS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)[N@]1CCCCCNC(=O)CCC(=O)[N@]2CCCCCNC(=O)CCC(=O)N(CCCCCNO[S](C)(=O)=O)O[Fe](O1)O2
SMILES	CACTVS	3.385	CCC(=O)[N]1CCCCCNC(=O)CCC(=O)[N]2CCCCCNC(=O)CCC(=O)N(CCCCCNO[S](C)(=O)=O)O[Fe](O1)O2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCNOS(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CCC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCNOS(=O)(=O)C