Geometry & MOs

Info

ID:

7173

PubChem CID:

71470

Reduced:

FO7C29H39 (1)

Stoich.:

AB7C29D39 (1)

Weight, g/mol:

518.267982

ΔHf, kcal/mol:

-313.81

Dipole, Da:

4.98

IP(EA), eV:

 -8.87(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate

Drug info:

PubChemData

Smile

CCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)COC(=O)CC

DOS

IR

Vibrations