Geometry & MOs

Info

ID:

334979

PubChem CID:

127253785

Reduced:

ClN4O9H31C34 (1)

Stoich.:

AB4C9D31E34 (1)

Weight, g/mol:

656.167392

ΔHf, kcal/mol:

-288.26

Dipole, Da:

4.98

IP(EA), eV:

 -8.68(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,8'R)-7-chloro-4,6-dimethoxy-1',3',8'-trimethyl-5'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)spiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C(C3=C(N2)N(C(=O)N(C3=O)C)C)C4=CC5=C(C=C(C=C5)OC)N(C4=O)C)C(=O)[C@]16C(=O)C7=C(O6)C(=C(C=C7OC)OC)Cl

DOS

IR

Vibrations