Geometry & MOs

Info

ID:

226820

PubChem CID:

87558498

Reduced:

ISO3H5F6C8 (1)

Stoich.:

ABC3D5E6F8 (1)

Weight, g/mol:

476.186875

ΔHf, kcal/mol:

-389.84

Dipole, Da:

3.71

IP(EA), eV:

 -9.54(-3.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(1R,5S,11R,12S,13R,14S,17R)-12-acetylsulfanyl-17-hydroxy-11-methyl-2,8-dioxo-3-oxapentacyclo[11.4.3.01,14.05,10.05,20]icos-9-en-17-yl]propanoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(F)(F)F)[IH+].C(F)(F)(F)S(=O)(=O)[O-]

DOS

IR

Vibrations