Geometry & MOs

Info

ID:	16820
PubChem CID:	477086
Reduced:	NSO4C28H37 (1)
Stoich.:	ABC4D28E37 (1)
Weight, g/mol:	483.24433
ΔH_f, kcal/mol:	-172.82
Dipole, Da:	7.42
IP(EA), eV:	-8.04(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(O[C@@](CC2=O)(CCC3=CC=C(C=C3)N)C(C)C)O

DOS

IR

Vibrations