Geometry & MOs

Info

ID:

395365

PubChem CID:

135025273

Reduced:

FNBr2O2H18C21 (1)

Stoich.:

ABC2D2E18F21 (1)

Weight, g/mol:

430.235539

ΔHf, kcal/mol:

-64.6

Dipole, Da:

1.54

IP(EA), eV:

 -8.81(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3R,3aR,4S,4aS,7S,7aR,8aR)-3a,7a-dihydroxy-1,4,7-trimethyl-1-[(2Z)-2-(3-methyl-5-oxofuran-2-ylidene)ethyl]-3-(2-methylprop-1-enyl)-4,4a,5,6,7,8a-hexahydro-3H-cyclopenta[f][2]benzofuran-8-one

Drug info:

PubChemData

Smile

C1COCCN1C(C2=C(C=CC(=C2)F)Br)C3=C(C=CC4=C3C=CC(=C4)Br)O

DOS

IR

Vibrations