Geometry & MOs

Info

ID:

308242

PubChem CID:

125324386

Reduced:

ClO3N4C17H17 (1)

Stoich.:

AB3C4D17E17 (1)

Weight, g/mol:

492.226037

ΔHf, kcal/mol:

-28.09

Dipole, Da:

4.41

IP(EA), eV:

 -8.99(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-N-[(4R,4aR,7R,7aR,12bS,13S)-3-(cyclopropylmethyl)-4a,9,13-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1C=NC2=C(C(=NN2C1=N)COC)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations