Geometry & MOs

Info

ID:

414784

PubChem CID:

135087747

Reduced:

N3O3C19H21 (1)

Stoich.:

A3B3C19D21 (1)

Weight, g/mol:

712.341833

ΔHf, kcal/mol:

-70.52

Dipole, Da:

2.41

IP(EA), eV:

 -9.21(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,12R,18R)-18-benzyl-16-[2-(5-fluoro-2-methylphenyl)acetyl]-3,12-dimethyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

C1CC1(C(=O)N)C(=O)N[C@@H]2COC[C@H]2CC3=CC=NC4=CC=CC=C34

DOS

IR

Vibrations