Geometry & MOs

Info

ID:

315644

PubChem CID:

126628312

Reduced:

O4C27H34 (2)

Stoich.:

A4B27C34 (2)

Weight, g/mol:

816.460119

ΔHf, kcal/mol:

-350.03

Dipole, Da:

4.72

IP(EA), eV:

 -8.42(0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetyl]oxy-1-adamantyl] 2-[5-hydroxy-2-methyl-4-[1-(4-propan-2-ylphenyl)propyl]phenoxy]acetate

Drug info:

PubChemData

Smile

CCC(C1=CC=C(C=C1)C(C)(C)C)C2=C(C=C(C(=C2)C)OCC(=O)OC34CC5CC(C3)CC(C5)(C4)OC(=O)COC6=CC(=C(C=C6C)C(CC)C7=CC=C(C=C7)C(C)(C)C)O)O

DOS

IR

Vibrations