Geometry & MOs

Info

ID:

325483

PubChem CID:

126683520

Reduced:

NO4C37H59 (1)

Stoich.:

AB4C37D59 (1)

Weight, g/mol:

641.444409

ΔHf, kcal/mol:

-155.92

Dipole, Da:

6.99

IP(EA), eV:

 -9.54(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 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]propanoate

Drug info:

PubChemData

Smile

CCCC(C)(C)CC[C@@](C)(CCC(C)(C)[C@@]\1(CC[C@@H]2[C@@](/C1=C/C(=O)C)(C=C(C(=O)C2(C)C)C#N)C)C)CCOC(=O)C

DOS

IR

Vibrations