Geometry & MOs

Info

ID:

388886

PubChem CID:

134990524

Reduced:

N2O2C21H26 (1)

Stoich.:

A2B2C21D26 (1)

Weight, g/mol:

518.13154

ΔHf, kcal/mol:

-4.83

Dipole, Da:

4.67

IP(EA), eV:

 -8.56(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[(2R,5R,6R,8S,9S,10R,11R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

Drug info:

PubChemData

Smile

CN(C)C(CCCC1=CC=CC=C1)(C#N)C2=CC(=C(C=C2)OC)OC

DOS

IR

Vibrations