Geometry & MOs

Info

ID:	388871
PubChem CID:	134990489
Reduced:	SN2O2C21H26 (1)
Stoich.:	AB2C2D21E26 (1)
Weight, g/mol:	566.364111
ΔH_f, kcal/mol:	-59.54
Dipole, Da:	6.36
IP(EA), eV:	-8.37(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate

Drug info:

PubChemData

Smile

CC[C@]1(CCC(=S)N2[C@@H]1C3=C(CC2)C4=CC=CC=C4N3)CCC(=O)OC

DOS

IR

Vibrations