Geometry & MOs

Info

ID:

325462

PubChem CID:

126683402

Reduced:

NO2C19H29 (2)

Stoich.:

AB2C19D29 (2)

Weight, g/mol:

734.523388

ΔHf, kcal/mol:

-126.84

Dipole, Da:

6.73

IP(EA), eV:

 -9.67(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[3-[(1R)-1-[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]-2,4,4-trimethylcyclohexyl]propanoyloxy]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CC1CC(CC[C@]1(CCC(=O)NC2COC2)CCC(C)(C)[C@@]\3(CC[C@@H]4[C@@](/C3=C/C(=O)C)(C=C(C(=O)C4(C)C)C#N)C)C)(C)C

DOS

IR

Vibrations