Geometry & MOs

Info

ID:

7589

PubChem CID:

73457

Reduced:

FeN6O15C39H57 (1)

Stoich.:

AB6C15D39E57 (1)

Weight, g/mol:

905.323126

ΔHf, kcal/mol:

-559.29

Dipole, Da:

4.51

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.754627

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3S,15S,27S)-15,27-diacetamido-10,22,34-trimethyl-7,19,31-trioxido-2,8,14,20,26,32-hexaoxo-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-trien-3-yl]acetamide;iron(3+)

Drug info:

PubChemData

Smile

CC1=CC(=O)N(CCC[C@@H](C(=O)OCCC(=CC(=O)N(CCC[C@@H](C(=O)OCCC(=CC(=O)N(CCC[C@@H](C(=O)OCC1)NC(=O)C)[O-])C)NC(=O)C)[O-])C)NC(=O)C)[O-].[Fe+3]

DOS

IR

Vibrations