Geometry & MOs

Info

ID:

329244

PubChem CID:

126733016

Reduced:

N3O5C35H45 (1)

Stoich.:

A3B5C35D45 (1)

Weight, g/mol:

548.325023

ΔHf, kcal/mol:

-149.28

Dipole, Da:

8.36

IP(EA), eV:

 -9.92(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (4aS,6aR,6bS,9S,12aS)-9-acetamido-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate

Drug info:

PubChemData

Smile

CC1=NOC(=N1)[C@@]23CC[C@@]4(C(C2CC(CC3)(C)C)C(=O)C=C5[C@]4(CCC6[C@@]5(C=C(C(=O)[C@@]6(C)COC(=O)C)C#N)C)C)C

DOS

IR

Vibrations