Geometry & MOs

Info

ID:

303779

PubChem CID:

124490167

Reduced:

BrNO2H8C9 (1)

Stoich.:

ABC2D8E9 (1)

Weight, g/mol:

450.288243

ΔHf, kcal/mol:

-55.6

Dipole, Da:

4.86

IP(EA), eV:

 -10.01(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,8S,9R,10R,13S,14R,16E)-10,13-dimethyl-17-oxo-16-[(2-propan-2-ylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Drug info:

PubChemData

Smile

C1[C@@H](NC(=O)O1)C2=CC=C(C=C2)Br

DOS

IR

Vibrations