Geometry & MOs

Info

ID:

379693

PubChem CID:

134457983

Reduced:

FSN2Cl3O4H24C31 (1)

Stoich.:

ABC2D3E4F24G31 (1)

Weight, g/mol:

813.43465

ΔHf, kcal/mol:

-81.63

Dipole, Da:

7.28

IP(EA), eV:

 -9.4(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

Drug info:

PubChemData

Smile

CC(C)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC3=CC(=C(C=C3)C4(CC4C5=NC6=C(C=C(C=C6S5)C(=O)O)F)C)Cl

DOS

IR

Vibrations