Geometry & MOs

Info

ID:	335225
PubChem CID:	127254086
Reduced:	NO6C26H33 (1)
Stoich.:	AB6C26D33 (1)
Weight, g/mol:	463.272259
ΔH_f, kcal/mol:	-222.79
Dipole, Da:	5.84
IP(EA), eV:	-8.37(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[(1R)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)[C@H]2C3CCCCC3(CCN2C(=O)C4=C(C=C(C=C4)OC)OC)O

DOS

IR

Vibrations