Geometry & MOs

Info

ID:

325471

PubChem CID:

126683445

Reduced:

N2O5C38H60 (1)

Stoich.:

A2B5C38D60 (1)

Weight, g/mol:

634.470958

ΔHf, kcal/mol:

-202.93

Dipole, Da:

12.06

IP(EA), eV:

 -9.51(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

piperidin-4-yl 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(=O)NCC(=O)O)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

DOS

IR

Vibrations