Geometry & MOs

Info

ID:

308429

PubChem CID:

125327838

Reduced:

ClN2S2O10H27C28 (1)

Stoich.:

AB2C2D10E27F28 (1)

Weight, g/mol:

807.300837

ΔHf, kcal/mol:

-355.69

Dipole, Da:

3.6

IP(EA), eV:

 -9.03(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1R,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

CC(=O)OC[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SC2=N/C(=C/C3=CC=CS3)/C(=O)N2C4=CC=C(C=C4)Cl)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations