Geometry & MOs

Info

ID:

334931

PubChem CID:

127253737

Reduced:

ClN5O7C26H26 (1)

Stoich.:

AB5C7D26E26 (1)

Weight, g/mol:

489.119044

ΔHf, kcal/mol:

-144.77

Dipole, Da:

5.92

IP(EA), eV:

 -8.75(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5'R)-7-chloro-3'-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NC4=C(C=CC(=C4)C5=NN(N=N5)CCO)OC

DOS

IR

Vibrations