Geometry & MOs

Info

ID:

80396

PubChem CID:

49834286

Reduced:

N7O10C26H51 (1)

Stoich.:

A7B10C26D51 (1)

Weight, g/mol:

612.333021

ΔHf, kcal/mol:

-455.26

Dipole, Da:

3.48

IP(EA), eV:

 -9.36(0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,3-dihydroxypropan-2-ylamino)-2-hydroxycyclohexyl]oxy-2-(aminomethyl)-5-(azetidin-3-ylamino)oxane-3,4-diol

Drug info:

PubChemData

Smile

C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CNCC(CN)O)N)N)NC(=O)[C@H](CCN)O)O

DOS

IR

Vibrations