Geometry & MOs

Info

ID:

173897

PubChem CID:

75694824

Reduced:

N4O4C25H39 (1)

Stoich.:

A4B4C25D39 (1)

Weight, g/mol:

473.265162

ΔHf, kcal/mol:

-147.77

Dipole, Da:

5.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.843059

Charge, e:

 -1

Chem-info

IUPAC name:

4-hydroxy-1-[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]pyrrolidine-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)CN1CCN(CC1)C(=O)C[NH+]2CCCC2C3=CC4=C(C=C3)OCCCO4

DOS

IR

Vibrations