Geometry & MOs

Info

ID:	398538
PubChem CID:	135033713
Reduced:	S2C13H14 (1)
Stoich.:	A2B13C14 (1)
Weight, g/mol:	420.20893
ΔH_f, kcal/mol:	30.7
Dipole, Da:	0.38
IP(EA), eV:	-8.08(0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8R,9S,13R,14S,16E)-16-[3-(4-ethynylphenyl)prop-2-ynylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

Drug info:

PubChemData

Smile

C1CC2=C(C1C3=CC=CC=C3)SCCS2

DOS

IR

Vibrations