Geometry & MOs

Info

ID:

11118

PubChem CID:

111160

Reduced:

N2Na2O11C22H26 (1)

Stoich.:

A2B2C11D22E26 (1)

Weight, g/mol:

540.133198

ΔHf, kcal/mol:

-598.55

Dipole, Da:

4.43

IP(EA), eV:

 -7.9(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

disodium;(5S,5aR,6S,6aR,7S,10aS)-9-[amino(hydroxy)methylidene]-7-(dimethylamino)-5,6,10a-trihydroxy-5-methyl-8,10,11-trioxo-5a,6,6a,7-tetrahydrotetracene-1,12-diolate;dihydrate

Drug info:

PubChemData

Smile

C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C(N)O)C(=O)[C@]3(C(=O)C2=C(C4=C1C=CC=C4[O-])[O-])O)N(C)C)O)O.O.O.[Na+].[Na+]

DOS

IR

Vibrations