Geometry & MOs

Info

ID:

394581

PubChem CID:

135023255

Reduced:

NF3O18C34H40 (1)

Stoich.:

AB3C18D34E40 (1)

Weight, g/mol:

524.313789

ΔHf, kcal/mol:

-902.93

Dipole, Da:

6.12

IP(EA), eV:

 -9.56(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(3S,3'S,4'R)-3'-heptyl-4',7,7'-trihydroxyspiro[1H-2-benzofuran-3,2'-3,4-dihydrochromene]-5'-yl]nonan-1-one

Drug info:

PubChemData

Smile

CC(=O)OCC1C([C@@H](C(C(O1)OCC2C([C@@H](C(C(O2)OC(=NC3=CC=CC=C3)C(F)(F)F)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations