Geometry & MOs

Info

ID:	335248
PubChem CID:	127254109
Reduced:	NO6C28H35 (1)
Stoich.:	AB6C28D35 (1)
Weight, g/mol:	511.257003
ΔH_f, kcal/mol:	-190.56
Dipole, Da:	3.12
IP(EA), eV:	-8.51(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations