Geometry & MOs

Info

ID:

15398

PubChem CID:

440360

Reduced:

ClO15C27H33 (1)

Stoich.:

AB15C27D33 (1)

Weight, g/mol:

632.150798

ΔHf, kcal/mol:

-631.0

Dipole, Da:

7.39

IP(EA), eV:

 -9.3(-1.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;chloride

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)OC3C=C4C(=CC(=CC4=[O+]C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]

DOS

IR

Vibrations