Geometry & MOs

Info

ID:

425866

PubChem CID:

135128378

Reduced:

S2N4O13C72H84 (1)

Stoich.:

A2B4C13D72E84 (1)

Weight, g/mol:

834.455428

ΔHf, kcal/mol:

-412.46

Dipole, Da:

5.99

IP(EA), eV:

 -8.44(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-O-[4-(6-acetyloxyhexoxy)phenyl] 4-O-[2-hydroxy-4-[[4-[(Z)-4-(6-prop-2-enoyloxyhexoxy)but-2-enyl]cyclohexyl]methoxy]phenyl] cyclohexane-1,4-dicarboxylate

Drug info:

PubChemData

Smile

C=CC(=O)OCCCCCCCCCC1=CC=C(C=C1)OC(=O)C2CCC(CC2)C(=O)OCCC3=C(C=C(C=C3)OC(=O)C4CCC(CC4)C(=O)OC5=CC=C(C=C5)OCCCCCCOC(=O)C=C)/C=N/N(C6=NC7=C(S6)C=CCC7)C(=S)NC8=CC=CC=C8

DOS

IR

Vibrations