Geometry & MOs

Info

ID:

179444

PubChem CID:

76483960

Reduced:

ClO4N6C22H22 (1)

Stoich.:

AB4C6D22E22 (1)

Weight, g/mol:

876.772332

ΔHf, kcal/mol:

-15.46

Dipole, Da:

1.7

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.119680

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-2-ethenylphenoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations