Geometry & MOs

Info

ID:

46826

PubChem CID:

10527667

Reduced:

FSN3O4H20C23 (1)

Stoich.:

ABC3D4E20F23 (1)

Weight, g/mol:

453.182124

ΔHf, kcal/mol:

-110.64

Dipole, Da:

8.41

IP(EA), eV:

 -9.14(-1.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-1-(2-acetyl-1,3-thiazol-5-yl)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-en-1-one

Drug info:

PubChemData

Smile

CCCC1=C(C=NC2=C(C(=NN12)C3=CC=C(C=C3)S(=O)(=O)C)C4=CC=C(C=C4)F)C(=O)O

DOS

IR

Vibrations