Geometry & MOs

Info

ID:	396212
PubChem CID:	135027726
Reduced:	BrNO3C24H24 (1)
Stoich.:	ABC3D24E24 (1)
Weight, g/mol:	650.197439
ΔH_f, kcal/mol:	-88.57
Dipole, Da:	3.77
IP(EA), eV:	-9.57(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[6-[2-[(E)-4-(benzenesulfonyl)but-3-enyl]-4-methoxyphenyl]-3,7-dimethoxy-9,10-dihydrophenanthren-4-yl]oxy]pyran-2-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=C(C=CC(=C1)Br)N2C(=O)[C@@H]3CC(=O)C[C@@H]([C@@H]3C2=O)C4=CC=CC=C4

DOS

IR

Vibrations