Geometry & MOs

Info

ID:	335272
PubChem CID:	127254133
Reduced:	N2O6C27H36 (1)
Stoich.:	A2B6C27D36 (1)
Weight, g/mol:	465.215138
ΔH_f, kcal/mol:	-215.79
Dipole, Da:	4.96
IP(EA), eV:	-8.03(0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)NC(=O)CN2CCC3(CCCCC3[C@@H]2C4=CC(=C(C(=C4)OC)OC)OC)O

DOS

IR

Vibrations