Geometry & MOs

Info

ID:

220125

PubChem CID:

85165271

Reduced:

ClFS2N6O8H24C25 (1)

Stoich.:

ABC2D6E8F24G25 (1)

Weight, g/mol:

656.319662

ΔHf, kcal/mol:

-194.33

Dipole, Da:

5.55

IP(EA), eV:

 -8.94(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[3-[2-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-6-hydroxy-3,6-dihydro-2H-pyran-5-yl]-3a,6,6,9a-tetramethyl-2,7-dioxo-1,3,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalen-8-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)COC(=O)OC(=O)C2=C(CSC3N2C(=O)C3NC(=O)C(=NOCCF)C4=NSC(=N4)N)C=CCCl

DOS

IR

Vibrations