Geometry & MOs

Info

ID:

192858

PubChem CID:

78321556

Reduced:

NaPSN4O13C52H94 (1)

Stoich.:

ABCD4E13F52G94 (1)

Weight, g/mol:

806.15618

ΔHf, kcal/mol:

-730.05

Dipole, Da:

24.78

IP(EA), eV:

 -7.74(-2.66)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[[[2-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])ONC(=O)CCCCCNC(=O)CCCCC1[C@@H]2[C@H](CS1)N(C(=O)N2)C(=O)O)OC(=O)CCCCCCCCCCCCCCC.[Na+]

DOS

IR

Vibrations