Geometry & MOs

Info

ID:	423896
PubChem CID:	135120669
Reduced:	O2N3C17H21 (1)
Stoich.:	A2B3C17D21 (1)
Weight, g/mol:	685.347549
ΔH_f, kcal/mol:	-36.33
Dipole, Da:	6.94
IP(EA), eV:	-9.15(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,7S,10R)-4-benzyl-17-(3-hydroxy-4-methoxybenzoyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

C1CC(CN(C1)C(=O)C2=CC=CC=C2N3CCOCC3)C#N

DOS

IR

Vibrations