Geometry & MOs

Info

ID:	387079
PubChem CID:	134983907
Reduced:	BrClNOSC31H37 (1)
Stoich.:	ABCDEF31G37 (1)
Weight, g/mol:	591.216319
ΔH_f, kcal/mol:	15.64
Dipole, Da:	3.04
IP(EA), eV:	-8.56(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (4S,5R,6S,7R)-2-acetyl-4,5,6,7,8-pentaacetyloxy-3-(nitromethyl)octanoate

Drug info:

PubChemData

Smile

CCCCCCCCCC[C@]1([C@H](N1C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Cl)[S@](=O)C4=CC=C(C=C4)C

DOS

IR

Vibrations