Geometry & MOs

Info

ID:	414512
PubChem CID:	135087471
Reduced:	NO6C17H21 (1)
Stoich.:	AB6C17D21 (1)
Weight, g/mol:	542.321668
ΔH_f, kcal/mol:	-202.38
Dipole, Da:	8.46
IP(EA), eV:	-8.41(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,9S,12S,15R)-9-benzyl-7-[2-(dimethylamino)acetyl]-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)OCCCN2C[C@]3(C[C@]3(C2)C(=O)O)C(=O)O

DOS

IR

Vibrations