Geometry & MOs

Info

ID:

334911

PubChem CID:

127253717

Reduced:

O24C49H78 (1)

Stoich.:

A24B49C78 (1)

Weight, g/mol:

555.123084

ΔHf, kcal/mol:

-1117.1

Dipole, Da:

3.83

IP(EA), eV:

 -9.81(0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5'R)-7-chloro-4,6-dimethoxy-3'-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]anilino]-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

Drug info:

PubChemData

Smile

C[C@H]1C2C(CC3[C@@]2(CCC4C3CC(=O)[C@@]5([C@@]4(C[C@H](C(C5)O[C@@H]6C(C([C@H](C(O6)CO)O[C@H]7C(C([C@@H](CO7)O)O[C@H]8C(C([C@@H](CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)O)C)O[C@]11CCC(CO1)C

DOS

IR

Vibrations