Geometry & MOs

Info

ID:

446103

PubChem CID:

135272385

Reduced:

SN4O18C50H60 (1)

Stoich.:

AB4C18D50E60 (1)

Weight, g/mol:

566.327542

ΔHf, kcal/mol:

-701.2

Dipole, Da:

5.19

IP(EA), eV:

 -9.76(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1[C@@H]2[C@@H](C(C(O1)OC3C4C(C5[C@@H](O3)CC(C(O5)OC6[C@@H](C(C(CC6NC(=O)OCC7=CC=CC=C7)NC(=O)OCC8=CC=CC=C8)OC(=O)C9=CC=CC=C9)OS(=O)(=O)C)C)OC(=O)N4C)C)OC(=O)N2

DOS

IR

Vibrations