Geometry & MOs

Info

ID:

125000

PubChem CID:

50906895

Reduced:

SO12C56H62 (1)

Stoich.:

AB12C56D62 (1)

Weight, g/mol:

584.334918

ΔHf, kcal/mol:

-338.64

Dipole, Da:

3.42

IP(EA), eV:

 -8.99(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,3R,5R,6aS,7S,8S,9S,10aS)-1,3-diacetyloxy-9-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate

Drug info:

PubChemData

Smile

CO[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CS(=O)(=O)C[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8

DOS

IR

Vibrations