Geometry & MOs

Info

ID:

336634

PubChem CID:

127255641

Reduced:

ClN3O8C31H44 (1)

Stoich.:

AB3C8D31E44 (1)

Weight, g/mol:

518.350843

ΔHf, kcal/mol:

-300.48

Dipole, Da:

6.7

IP(EA), eV:

 -8.85(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aS,6aR,6bS,8aR,12aS,14aR,14bR)-11-cyano-N-ethyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)\C)OC)OC(=O)N)\C)C)O)OC.Cl

DOS

IR

Vibrations