Geometry & MOs

Info

ID:

219871

PubChem CID:

85164988

Reduced:

NCl4H5C12 (2)

Stoich.:

AB4C5D12 (2)

Weight, g/mol:

610.166196

ΔHf, kcal/mol:

122.82

Dipole, Da:

1.26

IP(EA), eV:

 -9.72(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-3-[3-(trifluoromethyl)benzoyl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N=C3C(=N2)C4(C5C6C=CC(C5C3(C(=C4Cl)Cl)Cl)C7=C6C(=C(C(=C7Cl)Cl)Cl)Cl)Cl

DOS

IR

Vibrations