Geometry & MOs

Info

ID:	149530
PubChem CID:	53789203
Reduced:	ClNO3C19H28 (1)
Stoich.:	ABC3D19E28 (1)
Weight, g/mol:	436.282489
ΔH_f, kcal/mol:	-136.82
Dipole, Da:	1.12
IP(EA), eV:	-8.6(0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,3R,4aR,7S,8S,8aR)-8-[2-[(6R)-6-hydroxy-2-oxooxan-3-yl]ethyl]-3,7-dimethyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N2CCC(CC2)(C3CC(CCO3)OC)OC)Cl

DOS

IR

Vibrations