Geometry & MOs

Info

ID:

325482

PubChem CID:

126683513

Reduced:

N3O4C37H57 (1)

Stoich.:

A3B4C37D57 (1)

Weight, g/mol:

581.444409

ΔHf, kcal/mol:

-123.18

Dipole, Da:

5.1

IP(EA), eV:

 -9.57(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S)-3-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-3,6,6-trimethylnonyl] acetate

Drug info:

PubChemData

Smile

CC1CC(CC[C@]1(CCC(=O)NNC(=O)C)CCC(C)(C)[C@@]\2(CC[C@@H]3[C@@](/C2=C/C(=O)C)(C=C(C(=O)C3(C)C)C#N)C)C)(C)C

DOS

IR

Vibrations