Geometry & MOs

Info

ID:

82894

PubChem CID:

49856758

Reduced:

CaO16H28C36 (1)

Stoich.:

AB16C28D36 (1)

Weight, g/mol:

757.117091

ΔHf, kcal/mol:

-650.24

Dipole, Da:

4.21

IP(EA), eV:

 -8.79(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

potassium;(2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C[C@H](C(=O)[O-])OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)[O-])O)O.[Ca+2]

DOS

IR

Vibrations