Geometry & MOs

Info

ID:

388811

PubChem CID:

134990300

Reduced:

N2O4C21H22 (2)

Stoich.:

A2B4C21D22 (2)

Weight, g/mol:

401.32938

ΔHf, kcal/mol:

-154.45

Dipole, Da:

5.69

IP(EA), eV:

 -7.8(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(dimethylamino)-1-[(3S,5S,8S,10S,13S,14S,16R,17S)-3-hydroxy-10,13,16,17-tetramethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@]6(C(=CCC(=C6C(=O)OC)C(=O)OC)C(=N5)C=C1N2)C)C)CCC(=O)OC)C(=C3C)CCC(=O)OC)C=C

DOS

IR

Vibrations