Geometry & MOs

Info

ID:

388770

PubChem CID:

134990154

Reduced:

SCl3N4O11H43C45 (1)

Stoich.:

AB3C4D11E43F45 (1)

Weight, g/mol:

460.301116

ΔHf, kcal/mol:

-355.97

Dipole, Da:

2.78

IP(EA), eV:

 -9.06(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5S)-3-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-ol

Drug info:

PubChemData

Smile

CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)CCC[C@H](C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6)NC(=O)OCC(Cl)(Cl)Cl

DOS

IR

Vibrations