Geometry & MOs

Info

ID:

12127

PubChem CID:

131052

Reduced:

O20C33H40 (1)

Stoich.:

A20B33C40 (1)

Weight, g/mol:

756.211294

ΔHf, kcal/mol:

-811.55

Dipole, Da:

4.14

IP(EA), eV:

 -9.51(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-one

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2OC3=C(OC4=CC(=CC(=O)C4=C3O)O[C@@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O

DOS

IR

Vibrations