Geometry & MOs

Info

ID:	389039
PubChem CID:	134990966
Reduced:	BrNOSC19H20 (1)
Stoich.:	ABCDE19F20 (1)
Weight, g/mol:	304.24023
ΔH_f, kcal/mol:	21.95
Dipole, Da:	4.21
IP(EA), eV:	-8.72(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,8R,9S,10R,13S,14S,17S)-17-ethyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

Drug info:

PubChemData

Smile

CN1CCC(CC1)C2(C3=C(C(=CC4=CC=CC=C42)Br)SC=C3)O

DOS

IR

Vibrations