Geometry & MOs

Info

ID:

338232

PubChem CID:

127258924

Reduced:

O20C39H50 (1)

Stoich.:

A20B39C50 (1)

Weight, g/mol:

930.116764

ΔHf, kcal/mol:

-814.46

Dipole, Da:

4.36

IP(EA), eV:

 -8.85(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

calcium;6-carboxy-8-hydroxy-9,10-dioxo-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-1-olate

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](O[C@H]([C@@H]2O)OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)CO)O)O)O)O

DOS

IR

Vibrations