Geometry & MOs

Info

ID:

17050

PubChem CID:

482892

Reduced:

N7O16C29H57 (1)

Stoich.:

A7B16C29D57 (1)

Weight, g/mol:

759.386179

ΔHf, kcal/mol:

-755.34

Dipole, Da:

9.5

IP(EA), eV:

 -9.54(-0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-N-[(1R,2S,3S,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide;2-(carbamoylamino)-3-methylpentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)O)NC(=O)N.C1[C@H]([C@@H]([C@H](C([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)NC(=O)C(CCN)O

DOS

IR

Vibrations