Geometry & MOs

Info

ID:	224425
PubChem CID:	85342763
Reduced:	N3C23H26 (1)
Stoich.:	A3B23C26 (1)
Weight, g/mol:	440.329045
ΔH_f, kcal/mol:	86.55
Dipole, Da:	2.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.220736
Charge, e:	0

Chem-info

IUPAC name:

[10,13-dimethyl-17-(6-methyl-5-oxohept-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Drug info:

PubChemData

Smile

CC(C)C1=CC(=CC(=[N+]1C2CCNN2)C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations