Geometry & MOs

Info

ID:

215441

PubChem CID:

85084736

Reduced:

Cl3O13C45H63 (1)

Stoich.:

A3B13C45D63 (1)

Weight, g/mol:

922.10225

ΔHf, kcal/mol:

-507.64

Dipole, Da:

10.42

IP(EA), eV:

 -6.88(-2.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-(4-bromobenzoyl)oxy-3-[3-(4-methoxyphenyl)prop-2-enoyloxy]-2-[3-(4-methoxyphenyl)prop-2-enoyloxymethyl]-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl] 4-bromobenzoate

Drug info:

PubChemData

Smile

CC(=O)OCC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3C(=O)C=C5C4(CCC6(C5CC(CC6)(C)C(=O)OC)C)C)C)C)OC(=O)C(Cl)(Cl)Cl)OC(=O)C)OC(=O)C

DOS

IR

Vibrations