Geometry & MOs

Info

ID:

388932

PubChem CID:

134990636

Reduced:

FO6C23H31 (1)

Stoich.:

AB6C23D31 (1)

Weight, g/mol:

448.262502

ΔHf, kcal/mol:

-328.51

Dipole, Da:

6.3

IP(EA), eV:

 -9.98(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)F)O)C)O

DOS

IR

Vibrations