Geometry & MOs

Info

ID:

231427

PubChem CID:

87573687

Reduced:

NSF3O3C14H14 (1)

Stoich.:

ABC3D3E14F14 (1)

Weight, g/mol:

548.309766

ΔHf, kcal/mol:

-249.98

Dipole, Da:

4.52

IP(EA), eV:

 -9.39(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-but-2-enedioic acid;(3E,5S,6S,8R,9S,10R,13S,14S)-5,6-dihydroxy-4,4,10,13-tetramethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

Drug info:

PubChemData

Smile

C1CC(C(C1)(CC2=CN=CC=C2)C(=O)OC(=O)C(F)(F)F)S

DOS

IR

Vibrations