Geometry & MOs

Info

ID:

416084

PubChem CID:

135089092

Reduced:

FSN3O3C20H22 (1)

Stoich.:

ABC3D3E20F22 (1)

Weight, g/mol:

640.27129

ΔHf, kcal/mol:

-68.92

Dipole, Da:

3.96

IP(EA), eV:

 -8.91(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC=C1)CCNC(=O)C2=C(ON=C2N(C)C)C3=CC(=C(C=C3)F)OC

DOS

IR

Vibrations