Geometry & MOs

Info

ID:

409053

PubChem CID:

135081827

Reduced:

IN3S4O21C55H74 (1)

Stoich.:

AB3C4D21E55F74 (1)

Weight, g/mol:

300.136159

ΔHf, kcal/mol:

-638.1

Dipole, Da:

5.78

IP(EA), eV:

 -7.83(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6E)-4-methoxy-6-(3-methoxy-4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CCN[C@H]1CO[C@H](C[C@H]1OC)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2O[C@H]3C#C/C=C\C#C[C@@]\4(CC(=O)C(=C3/C4=C\CSSSC)NC(=O)OC)O)C)NO[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)O[C@H]7[C@@H]([C@H]([C@H]([C@@H](O7)C)O)OC)O)I)C)O)O

DOS

IR

Vibrations