Geometry & MOs

Info

ID:

12118

PubChem CID:

130589

Reduced:

NaSO19C27H29 (1)

Stoich.:

ABC19D27E29 (1)

Weight, g/mol:

712.092144

ΔHf, kcal/mol:

-792.02

Dipole, Da:

5.65

IP(EA), eV:

 -8.6(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

sodium;2-(3,4-dihydroxyphenyl)-5-oxo-7-sulfooxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-olate

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=O)C4=C3[O-])OS(=O)(=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.[Na+]

DOS

IR

Vibrations