Geometry & MOs

Info

ID:

405385

PubChem CID:

135073720

Reduced:

NO50C62H103 (1)

Stoich.:

AB50C62D103 (1)

Weight, g/mol:

463.13259

ΔHf, kcal/mol:

-2221.02

Dipole, Da:

4.38

IP(EA), eV:

 -10.06(0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5R)-2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

CC1=NC2[C@@H](O1)OC([C@H](C2O)O[C@H]3C(C([C@@H](C(O3)CO[C@@H]4C(C([C@@H](C(O4)CO[C@@H]5C(C([C@@H](C(O5)CO)O)O)O[C@@H]6C(C([C@@H](C(O6)CO)O)O)O)O)O[C@@H]7C(C([C@@H]([C@@H](O7)CO)O)O)O[C@@H]8C(C([C@@H]([C@@H](O8)CO)O)O)O)O)O)O[C@@H]9C(C([C@@H]([C@@H](O9)CO)O)O)O[C@@H]1C(C([C@@H]([C@@H](O1)CO)O)O)O[C@@H]1C(C([C@@H]([C@@H](O1)CO)O)O)O)O)CO

DOS

IR

Vibrations