Geometry & MOs

Info

ID:

7162

PubChem CID:

71428

Reduced:

N5O11C21H41 (1)

Stoich.:

A5B11C21D41 (1)

Weight, g/mol:

539.280257

ΔHf, kcal/mol:

-496.46

Dipole, Da:

5.27

IP(EA), eV:

 -9.34(0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,4aR,7R,8aS)-7-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol

Drug info:

PubChemData

Smile

CN[C@H]1[C@H]([C@@H]2[C@H](C[C@H](C(O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O

DOS

IR

Vibrations