Geometry & MOs

Info

ID:	398512
PubChem CID:	135033586
Reduced:	SO8C39H44 (1)
Stoich.:	AB8C39D44 (1)
Weight, g/mol:	405.266779
ΔH_f, kcal/mol:	-235.47
Dipole, Da:	5.38
IP(EA), eV:	-8.34(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (1R,7S)-7-[benzyl-[(1S)-1-phenylethyl]amino]cyclohept-3-ene-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)S(=O)C1=CC=CC=C1CO[C@H]2C([C@H]([C@@H](C(O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OC(=O)C

DOS

IR

Vibrations