Geometry & MOs

Info

ID:	16800
PubChem CID:	477062
Reduced:	NSO4C29H39 (1)
Stoich.:	ABC4D29E39 (1)
Weight, g/mol:	497.25998
ΔH_f, kcal/mol:	-175.98
Dipole, Da:	6.52
IP(EA), eV:	-7.98(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(4-aminophenyl)ethyl]-2-tert-butyl-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-hydroxy-3H-pyran-4-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(OC(CC2=O)(CCC3=CC=C(C=C3)N)C(C)(C)C)O

DOS

IR

Vibrations