Geometry & MOs

Info

ID:

223336

PubChem CID:

85334884

Reduced:

Na3N5O48C113H196 (1)

Stoich.:

A3B5C48D113E196 (1)

Weight, g/mol:

2395.331808

ΔHf, kcal/mol:

-2238.68

Dipole, Da:

247.68

IP(EA), eV:

 -6.21(-4.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-acetamido-2-[3-acetamido-5-[4-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(octadecanoylamino)-3-octadecanoyloxyoctadec-4-enoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-])O)OC6(CC(C(C(O6)C(C(CO)OC7(CC(C(C(O7)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)C(=O)[O-])NC(=O)C)O)O)O)O)C(C=CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.[Na+].[Na+].[Na+]

DOS

IR

Vibrations