Geometry & MOs

Info

ID:

297854

PubChem CID:

117633912

Reduced:

ON2S2C20H20 (1)

Stoich.:

AB2C2D20E20 (1)

Weight, g/mol:

619.403687

ΔHf, kcal/mol:

32.6

Dipole, Da:

4.8

IP(EA), eV:

 -8.02(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aS,6aS,6bR,12aR)-11-[2-(2-fluorophenyl)ethylcarbamoyl]-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

Drug info:

PubChemData

Smile

C1CC2=C(C1)C=C(CC2)NC(=O)C3=C(SC=C3)SCC4=CC=NC=C4

DOS

IR

Vibrations