Geometry & MOs

Info

ID:

322379

PubChem CID:

126669957

Reduced:

N3O5C43H55 (1)

Stoich.:

A3B5C43D55 (1)

Weight, g/mol:

534.366887

ΔHf, kcal/mol:

-196.54

Dipole, Da:

6.59

IP(EA), eV:

 -8.72(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(2-methyl-6-propylmorpholin-4-yl)ethyl]azetidine-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N/N=C/1\CC[C@@]2(C3CC[C@@]4([C@H](CCC4C3CCC2=C1)C5(OCCO5)C)C)C)NC(=O)OCC6C7=CC=CC=C7C8=CC=CC=C68

DOS

IR

Vibrations