Geometry & MOs

Info

ID:

47297

PubChem CID:

10531293

Reduced:

N5O5C32H45 (1)

Stoich.:

A5B5C32D45 (1)

Weight, g/mol:

580.239579

ΔHf, kcal/mol:

-202.08

Dipole, Da:

3.48

IP(EA), eV:

 -8.26(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

dimethyl (1S,11S,12R,13E)-13-ethylidene-15-[2-(4-methylphenyl)-2-phenylsulfanylethyl]-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-3,11-dicarboxylate

Drug info:

PubChemData

Smile

CCCC1=C(N=C(O1)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(C)C)NC(=O)N4CCCCCC4)C(=O)OCC

DOS

IR

Vibrations