Geometry & MOs

Info

ID:

422395

PubChem CID:

135117756

Reduced:

SO4N6C32H38 (1)

Stoich.:

AB4C6D32E38 (1)

Weight, g/mol:

644.379852

ΔHf, kcal/mol:

-96.27

Dipole, Da:

3.75

IP(EA), eV:

 -8.43(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@@H](C(=O)NCCCN(CCCC(=O)N1)CC2=CN=C(S2)C3=CC(=CC=C3)OC)CC4=CNC5=CC=CC=C54

DOS

IR

Vibrations