Geometry & MOs

Info

ID:

222118

PubChem CID:

85294400

Reduced:

N2O9C41H46 (1)

Stoich.:

A2B9C41D46 (1)

Weight, g/mol:

740.392433

ΔHf, kcal/mol:

-332.58

Dipole, Da:

2.89

IP(EA), eV:

 -8.71(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[8-(7-benzoyloxy-4-formyl-3a-hydroxy-6-methyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-ylidene)-3,5-dimethylocta-2,6-dienyl]-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-4-yl] benzoate

Drug info:

PubChemData

Smile

CCC1(COC(O1)(C)C)CC2C(C(=C3C4(C2N(CC4)C(=O)OCC5=CC=CC=C5)C6=CC=CC=C6N3)C(=O)OC)COC(=O)OCC7=CC=CC=C7

DOS

IR

Vibrations