Geometry & MOs

Info

ID:

15495

PubChem CID:

442680

Reduced:

O16H38C45 (1)

Stoich.:

A16B38C45 (1)

Weight, g/mol:

834.215985

ΔHf, kcal/mol:

-552.65

Dipole, Da:

4.73

IP(EA), eV:

 -8.7(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-8-[(2S,3R,4R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

Drug info:

PubChemData

Smile

C1[C@@H]([C@H](OC2=C(C(=C(C(=C21)O)[C@@H]3[C@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C=C5)O)O)O)O)[C@@H]6[C@H]([C@@H](OC7=C6C=CC(=C7)O)C8=CC(=C(C=C8)O)O)O)C9=CC(=C(C=C9)O)O)O

DOS

IR

Vibrations