Geometry & MOs

Info

ID:

15436

PubChem CID:

441682

Reduced:

O21C33H40 (1)

Stoich.:

A21B33C40 (1)

Weight, g/mol:

772.206208

ΔHf, kcal/mol:

-833.09

Dipole, Da:

2.54

IP(EA), eV:

 -9.02(-1.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-7-one

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O

DOS

IR

Vibrations