Geometry & MOs

Info

ID:

392939

PubChem CID:

135018582

Reduced:

N2O8H21C23 (1)

Stoich.:

A2B8C21D23 (1)

Weight, g/mol:

880.16553

ΔHf, kcal/mol:

-200.2

Dipole, Da:

1.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.660832

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3S,4R,6R)-6-[5-[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,4-dihydroxy-3-iodophenyl]-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide

Drug info:

PubChemData

Smile

CCC1=C(C2=C(C3=C(C4=C(C=CC(=C4C(=O)C3=C2C(=C1)O)OCOC)OCOC)O)[N+]#N)O

DOS

IR

Vibrations