Geometry & MOs

Info

ID:

400474

PubChem CID:

135048047

Reduced:

FeO5C33H46 (1)

Stoich.:

AB5C33D46 (1)

Weight, g/mol:

438.349781

ΔHf, kcal/mol:

-17.41

Dipole, Da:

2.02

IP(EA), eV:

 -6.95(0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(10S,13R,14R,17R)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Drug info:

PubChemData

Smile

CC(C)C(C)CCC(C)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CCC(C4)OC(=O)C)C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]

DOS

IR

Vibrations