Geometry & MOs

Info

ID:	448633
PubChem CID:	135292373
Reduced:	ON2C9H16 (1)
Stoich.:	AB2C9D16 (1)
Weight, g/mol:	488.325023
ΔH_f, kcal/mol:	-21.24
Dipole, Da:	6.67
IP(EA), eV:	-9.51(0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-[(3R,3aR,5aS,6R,9aR,9bS)-9b-hydroxy-3a,6-dimethyl-3-(6-oxopyran-3-yl)-1,2,3,4,5,5a,7,8,9,9a-decahydrocyclopenta[a]naphthalen-6-yl]pentan-3-yl]-3-(2-hydroxyethyl)urea

Drug info:

PubChemData

Smile

C1CC(CC(C1)COC#N)CN

DOS

IR

Vibrations