Geometry & MOs

Info

ID:

1138

PubChem CID:

3843

Reduced:

N3O5H25C29 (1)

Stoich.:

A3B5C25D29 (1)

Weight, g/mol:

495.179421

ΔHf, kcal/mol:

-111.96

Dipole, Da:

5.55

IP(EA), eV:

 -8.05(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 16-methoxy-4,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

Drug info:

PubChemData

Smile

CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC

DOS

IR

Vibrations