Geometry & MOs

Info

ID:

230688

PubChem CID:

87571660

Reduced:

FSN3O3H16C18 (1)

Stoich.:

ABC3D3E16F18 (1)

Weight, g/mol:

422.314458

ΔHf, kcal/mol:

-96.87

Dipole, Da:

7.19

IP(EA), eV:

 -9.65(-1.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E,6S,7S,8R,9S,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-6-(hydroxymethyl)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-diol

Drug info:

PubChemData

Smile

C1CC[C@@H]([C@@H](C1)C(=O)NC2=NC(=C(S2)C#N)C3=CC(=CC=C3)F)C(=O)O

DOS

IR

Vibrations