Geometry & MOs

Info

ID:

325484

PubChem CID:

126683521

Reduced:

NO4C42H59 (1)

Stoich.:

AB4C42D59 (1)

Weight, g/mol:

650.502259

ΔHf, kcal/mol:

-121.56

Dipole, Da:

7.44

IP(EA), eV:

 -9.43(-1.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aR,7S,8Z,8aS)-7-[(5S)-5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile

Drug info:

PubChemData

Smile

CC1CC(CC[C@]1(CCC(=O)OCC2=CC=CC=C2)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