Geometry & MOs

Info

ID:

80008

PubChem CID:

49832175

Reduced:

N5O13C24H45 (1)

Stoich.:

A5B13C24D45 (1)

Weight, g/mol:

680.359236

ΔHf, kcal/mol:

-577.81

Dipole, Da:

4.31

IP(EA), eV:

 -9.52(0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCNC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)NC(=O)C4(CC4N)O)N)O)O)O

DOS

IR

Vibrations