Geometry & MOs

Info

ID:	189629
PubChem CID:	77882992
Reduced:	SN2O4H6C9 (1)
Stoich.:	AB2C4D6E9 (1)
Weight, g/mol:	448.165266
ΔH_f, kcal/mol:	29.36
Dipole, Da:	8.66
IP(EA), eV:	-9.45(-1.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(9-chloro-11-hydroxy-16-methoxy-10,13-dimethyl-3-oxo-11,12,14,15,16,17-hexahydro-8H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate

Drug info:

PubChemData

Smile

C1=COC(=C1)C(=C[N+](=O)[O-])C2=[N+](C=CS2)[O-]

DOS

IR

Vibrations