Geometry & MOs

Info

ID:	218033
PubChem CID:	85088772
Reduced:	O2N6C23H30 (1)
Stoich.:	A2B6C23D30 (1)
Weight, g/mol:	422.266839
ΔH_f, kcal/mol:	-23.09
Dipole, Da:	4.19
IP(EA), eV:	-9.13(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-hydroxy-7-[6-methyl-8-(2-methylbutanoyloxy)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NCC#N)NC1=NC(=NC=C1)N2CCC(CC2)(C3=CC=CC=C3)O

DOS

IR

Vibrations