Geometry & MOs

Info

ID:

162180

PubChem CID:

57393858

Reduced:

NO3C13H19 (2)

Stoich.:

AB3C13D19 (2)

Weight, g/mol:

599.234159

ΔHf, kcal/mol:

-191.45

Dipole, Da:

7.1

IP(EA), eV:

 -10.6(-2.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCC/C=C/[C@H]([C@@H]1COC(=O)N1C(=O)C2=CC=C(C=C2)[N+](=O)[O-])O

DOS

IR

Vibrations