Geometry & MOs

Info

ID:

298522

PubChem CID:

117650582

Reduced:

Br5N5S5O18C48H52 (1)

Stoich.:

A5B5C5D18E48F52 (1)

Weight, g/mol:

983.51619

ΔHf, kcal/mol:

-605.94

Dipole, Da:

10.71

IP(EA), eV:

 -9.44(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(1R,3S)-2-[(2R,3S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2R,3S,5S)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

Drug info:

PubChemData

Smile

C1CC(O[C@@H]([C@H]1N)OC2[C@@H]([C@@H](C(CC2NS(=O)(=O)C3=CC=C(C=C3)Br)NS(=O)(=O)C4=CC=C(C=C4)Br)O[C@H]5[C@H](C([C@H](C(O5)CO)O)NS(=O)(=O)C6=CC=C(C=C6)Br)OS(=O)(=O)C7=CC=C(C=C7)Br)O)CNS(=O)(=O)C8=CC=C(C=C8)Br

DOS

IR

Vibrations