Geometry & MOs

Info

ID:

16858

PubChem CID:

477786

Reduced:

N2S2O7C32H40 (1)

Stoich.:

A2B2C7D32E40 (1)

Weight, g/mol:

628.227694

ΔHf, kcal/mol:

-252.86

Dipole, Da:

10.73

IP(EA), eV:

 -7.62(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-tert-butyl-4-[[6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-4-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1OS(=O)(=O)C2=CN(C=N2)C)C(C)(C)C)SC3=C(OC(CC3=O)(CCC4=CC=C(C=C4)O)CC(C)C)O

DOS

IR

Vibrations