Geometry & MOs

Info

ID:

302634

PubChem CID:

124385524

Reduced:

NO6C23H27 (1)

Stoich.:

AB6C23D27 (1)

Weight, g/mol:

495.225702

ΔHf, kcal/mol:

-247.31

Dipole, Da:

11.37

IP(EA), eV:

 -9.09(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-1-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-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

CC[C@H](C)[C@@H](C(=O)O)NC(=O)CC1=C(C2=C(C(=C3C(=C2)C(=C(O3)C)C)C)OC1=O)C

DOS

IR

Vibrations