Geometry & MOs

Info

ID:

158987

PubChem CID:

57244357

Reduced:

ClSC16H25 (1)

Stoich.:

ABC16D25 (1)

Weight, g/mol:

746.317886

ΔHf, kcal/mol:

-45.09

Dipole, Da:

2.27

IP(EA), eV:

 -8.62(0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4R,4aS,12bS)-4a-acetyloxy-7-[2-methylpropyl-[3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

Drug info:

PubChemData

Smile

CC(C)C1=C(C=CC=C1Cl)CC(C)SC(C)(C)C

DOS

IR

Vibrations