Geometry & MOs

Info

ID:

446092

PubChem CID:

135272329

Reduced:

IN3O15C46H60 (1)

Stoich.:

AB3C15D46E60 (1)

Weight, g/mol:

507.290428

ΔHf, kcal/mol:

-633.0

Dipole, Da:

1.91

IP(EA), eV:

 -9.43(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1C[C@H]2C(C3C(C(O2)OC4C([C@H](C(C(O4)CO)C)I)O)N(C(=O)O3)C)OC1OC5[C@H]6C(C(CC5NC(=O)OCC7=CC=CC=C7)NC(=O)OCC8=CC=CC=C8)OC9(O6)CCCCC9

DOS

IR

Vibrations