Geometry & MOs

Info

ID:

3425

PubChem CID:

9642

Reduced:

F2O7C26H32 (1)

Stoich.:

A2B7C26D32 (1)

Weight, g/mol:

494.21161

ΔHf, kcal/mol:

-400.89

Dipole, Da:

7.51

IP(EA), eV:

 -10.09(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

Drug info:

PubChemData

Smile

CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C

DOS

IR

Vibrations