Geometry & MOs

Info

ID:

329429

PubChem CID:

126736669

Reduced:

ClN2O3C16H17 (1)

Stoich.:

AB2C3D16E17 (1)

Weight, g/mol:

584.238825

ΔHf, kcal/mol:

11.3

Dipole, Da:

10.44

IP(EA), eV:

 -8.38(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate;diethyl carbonate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C2=CCN(C=C2Cl)C)OC3CC3)[N+](=O)[O-]

DOS

IR

Vibrations