Geometry & MOs

Info

ID:

181393

PubChem CID:

76742186

Reduced:

FeSN5O5C44H48 (1)

Stoich.:

ABC5D5E44F48 (1)

Weight, g/mol:

630.46481

ΔHf, kcal/mol:

190.57

Dipole, Da:

11.52

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 5.172830

Charge, e:

 0

Chem-info

IUPAC name:

[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

[CH3-].CCSC1CC(=O)N(C1=O)CCCC(=O)CCC2=C(C3=CC4=NC(=CC5=NC(=CC6=C(C(=C([N-]6)C=C2[N-]3)CCC(=O)O)C)C(=C5C)C=C)C(=C4C)C=C)C.[Fe+3]

DOS

IR

Vibrations