Geometry & MOs

Info

ID:

80166

PubChem CID:

49833357

Reduced:

N7O13C26H51 (1)

Stoich.:

A7B13C26D51 (1)

Weight, g/mol:

707.381368

ΔHf, kcal/mol:

-568.53

Dipole, Da:

9.05

IP(EA), eV:

 -9.21(0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide

Drug info:

PubChemData

Smile

C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)C2(CC2N)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CNCC(CCN)O)O)O)N)N

DOS

IR

Vibrations