Geometry & MOs

Info

ID:

13514

PubChem CID:

239770

Reduced:

F2O4C25H38 (1)

Stoich.:

A2B4C25D38 (1)

Weight, g/mol:

440.273816

ΔHf, kcal/mol:

-348.06

Dipole, Da:

2.41

IP(EA), eV:

 -10.2(0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,5S,8R,9S,10S,13S,14S,17S)-17-(4,4-difluoro-3-hydroxybutanoyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Drug info:

PubChemData

Smile

CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CC(C(F)F)O)C)C

DOS

IR

Vibrations