Geometry & MOs

Info

ID:	417190
PubChem CID:	135091618
Reduced:	SO2N4C14H18 (1)
Stoich.:	AB2C4D14E18 (1)
Weight, g/mol:	545.321334
ΔH_f, kcal/mol:	-27.82
Dipole, Da:	5.98
IP(EA), eV:	-8.83(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,9S,12R)-3-benzyl-7,12-dimethyl-9-propan-2-yl-13-(2-propan-2-yloxyacetyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

CC1=NC=C(N1)CN(CCO)C(=O)C2=C(N=CC=C2)SC

DOS

IR

Vibrations