Geometry & MOs

Info

ID:

232467

PubChem CID:

87576245

Reduced:

O4N5F6H23C24 (1)

Stoich.:

A4B5C6D23E24 (1)

Weight, g/mol:

438.132394

ΔHf, kcal/mol:

-339.89

Dipole, Da:

6.21

IP(EA), eV:

 -9.72(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3aS,5aS,6R,9aR,9bS)-3a,6-dimethyl-7-oxo-3-(trifluoromethylsulfonyloxy)-1,4,5,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

Drug info:

PubChemData

Smile

C1CN2C(CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N)N(N=C2C(F)(F)F)OC(=O)[C@@H](C4=CC=CC=C4)O

DOS

IR

Vibrations