Geometry & MOs

Info

ID:

84419

PubChem CID:

49866343

Reduced:

F3N4O6H31C33 (1)

Stoich.:

A3B4C6D31E33 (1)

Weight, g/mol:

644.225762

ΔHf, kcal/mol:

-252.99

Dipole, Da:

7.0

IP(EA), eV:

 -8.59(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(E)-3-[4-[(1R,2S)-1-ethoxy-3-(4-hydroxybenzoyl)oxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enyl] 4-hydroxybenzoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)C(F)(F)F)OCCCCOC4=C(C=C5C(=C4)N=C[C@@H]6CCCN6C5=O)OC

DOS

IR

Vibrations