Geometry & MOs

Info

ID:

219534

PubChem CID:

85149139

Reduced:

N5O5H29C32 (1)

Stoich.:

A5B5C29D32 (1)

Weight, g/mol:

563.162725

ΔHf, kcal/mol:

-54.03

Dipole, Da:

5.31

IP(EA), eV:

 -8.61(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

O-(5-methoxy-6-methyl-18-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-3-yl) imidazole-1-carbothioate

Drug info:

PubChemData

Smile

C1C(C(C1N2C=NC3=C2C(=NC(=N3)N)OCC4=CC=CC=C4)COC(=O)C5=CC=CC=C5)COC(=O)C6=CC=CC=C6

DOS

IR

Vibrations