Geometry & MOs

Info

ID:

377185

PubChem CID:

134223223

Reduced:

FO3N9C26H34 (1)

Stoich.:

AB3C9D26E34 (1)

Weight, g/mol:

570.27562

ΔHf, kcal/mol:

-45.3

Dipole, Da:

6.02

IP(EA), eV:

 -8.42(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,10R,13R,17R)-7-(2-iodopropyl)-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]phenanthrene-3-thiol

Drug info:

PubChemData

Smile

CC1(CC[C@@H]2N1CC[C@@H](C2)NC3=NC(=NC=C3F)NC4=CC(=C(C=C4)OC5CC(C5)O)N6C(=O)N(N=N6)C)C

DOS

IR

Vibrations