Geometry & MOs

Info

ID:

159059

PubChem CID:

57260092

Reduced:

S3N5O6C16H23 (1)

Stoich.:

A3B5C6D16E23 (1)

Weight, g/mol:

600.392708

ΔHf, kcal/mol:

-162.8

Dipole, Da:

8.9

IP(EA), eV:

 -9.51(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4R,4aR,7R,7aR,12bS)-3-(2-oxopropyl)-7-[pentyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

Drug info:

PubChemData

Smile

CCCS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N2C(N=C(N=C2N=C(N)SC)OC)OC

DOS

IR

Vibrations