Geometry & MOs

Info

ID:

308048

PubChem CID:

125312842

Reduced:

NO3C20H27 (1)

Stoich.:

AB3C20D27 (1)

Weight, g/mol:

644.330896

ΔHf, kcal/mol:

-140.81

Dipole, Da:

1.63

IP(EA), eV:

 -9.55(0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C[C@@H]([C@H]2[C@@H]1CCCCC2=O)C3=CC=CC=C3

DOS

IR

Vibrations