Geometry & MOs

Info

ID:

425463

PubChem CID:

135126415

Reduced:

O2F3N6H25C31 (1)

Stoich.:

A2B3C6D25E31 (1)

Weight, g/mol:

608.479605

ΔHf, kcal/mol:

-44.35

Dipole, Da:

7.99

IP(EA), eV:

 -8.72(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[3-(2-aminoethylamino)propylamino]ethyl]carbamate;hydrochloride

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=NC=CC(=C2)C(F)(F)F)C#CC3=CC4=C(C=C3)N(C=N4)C5=CN(N=C5)C6CCOCC6

DOS

IR

Vibrations