Geometry & MOs

Info

ID:

418413

PubChem CID:

135104587

Reduced:

SO2F3N3C20H20 (1)

Stoich.:

AB2C3D3E20F20 (1)

Weight, g/mol:

713.357068

ΔHf, kcal/mol:

-195.18

Dipole, Da:

6.42

IP(EA), eV:

 -9.7(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,12R,18R)-18-benzyl-16-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-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

CN([C@@H]1C[C@@H]2CC(=O)NC[C@@H]2C1)C(=O)C3=CSC(=N3)C4=CC=C(C=C4)C(F)(F)F

DOS

IR

Vibrations