Geometry & MOs

Info

ID:

387320

PubChem CID:

134984917

Reduced:

N3F7O8C28H30 (1)

Stoich.:

A3B7C8D28E30 (1)

Weight, g/mol:

651.201534

ΔHf, kcal/mol:

-445.37

Dipole, Da:

2.2

IP(EA), eV:

 -9.5(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol

Drug info:

PubChemData

Smile

C1C2[C@H]([C@@H]([C@@H]([C@H](O1)O2)N([C@H]3[C@H]([C@@H](C4CO[C@@H]3O4)OCC5=CC=CC=C5)O)N(C(F)(F)F)N(C(F)(F)F)F)O)OCC6=CC=CC=C6

DOS

IR

Vibrations