Geometry & MOs

Info

ID:

10797

PubChem CID:

108072

Reduced:

NO9C16H25 (1)

Stoich.:

AB9C16D25 (1)

Weight, g/mol:

375.152931

ΔHf, kcal/mol:

-351.48

Dipole, Da:

4.32

IP(EA), eV:

 -10.22(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile

Drug info:

PubChemData

Smile

CO[C@H]1C[C@H](C(=CC#N)[C@@H]([C@H]1OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

DOS

IR

Vibrations