Geometry & MOs

Info

ID:

80446

PubChem CID:

49834500

Reduced:

FNO7H34C35 (1)

Stoich.:

ABC7D34E35 (1)

Weight, g/mol:

615.226845

ΔHf, kcal/mol:

-245.2

Dipole, Da:

1.9

IP(EA), eV:

 -9.55(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

cyanomethyl (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17-[4-(4-hydroxyphenoxy)benzoyl]oxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

Drug info:

PubChemData

Smile

C[C@]12C[C@@H](C3([C@H]([C@@H]1CCC2(C(=O)OCC#N)OC(=O)C4=CC=C(C=C4)OC5=CC=CC=C5)CCC6=CC(=O)C=C[C@@]63C)F)O

DOS

IR

Vibrations