Geometry & MOs

Info

ID:

325461

PubChem CID:

126683400

Reduced:

N2O3C39H60 (1)

Stoich.:

A2B3C39D60 (1)

Weight, g/mol:

606.439658

ΔHf, kcal/mol:

-110.12

Dipole, Da:

10.2

IP(EA), eV:

 -9.39(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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]-N-(oxetan-3-yl)propanamide

Drug info:

PubChemData

Smile

CC1CC(CC[C@]1(CCC(=O)N2CCCC2)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