Geometry & MOs

Info

ID:

442628

PubChem CID:

135253466

Reduced:

ClN4O11C36H47 (1)

Stoich.:

AB4C11D36E47 (1)

Weight, g/mol:

733.360633

ΔHf, kcal/mol:

-461.05

Dipole, Da:

10.57

IP(EA), eV:

 -9.85(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[1-[3-[[(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,5S,6S)-3,6-diamino-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropyl]imidazol-4-yl]-2-(2-aminopropanoylamino)propanoic acid

Drug info:

PubChemData

Smile

CCOC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)OC(=O)CCN5C=C(N=C5)CC(C(=O)O)NC(=O)C(C)N)C)C(=O)OCCl

DOS

IR

Vibrations