Geometry & MOs

Info

ID:

16524

PubChem CID:

472056

Reduced:

O8H15C18 (2)

Stoich.:

A8B15C18 (2)

Weight, g/mol:

718.153385

ΔHf, kcal/mol:

-581.41

Dipole, Da:

5.55

IP(EA), eV:

 -8.79(-1.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-[(1S,2R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)[C@@H]2[C@H](C3=CC(=C(C=C3C=C2C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)O)O)O)C5=CC(=C(C=C5)O)O)O)O

DOS

IR

Vibrations