Geometry & MOs

Info

ID:

16503

PubChem CID:

471465

Reduced:

NSO4C32H43 (1)

Stoich.:

ABC4D32E43 (1)

Weight, g/mol:

537.29128

ΔHf, kcal/mol:

-185.36

Dipole, Da:

5.76

IP(EA), eV:

 -8.08(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-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=C(C=C(C=C3)N)C)C4CCCCC4)O

DOS

IR

Vibrations