Geometry & MOs

Info

ID:

178772

PubChem CID:

76379324

Reduced:

FO3N6C22H22 (1)

Stoich.:

AB3C6D22E22 (1)

Weight, g/mol:

446.230453

ΔHf, kcal/mol:

-19.4

Dipole, Da:

3.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.119368

Charge, e:

 0

Chem-info

IUPAC name:

[2-[2-(methoxymethoxy)-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

Drug info:

PubChemData

Smile

CCC(C)[N+]1=C2C(C(=CC=C2N3C=NC(=C3C1=O)C4=NOC(=N4)C5(CCCC5)O)F)C#N

DOS

IR

Vibrations