Geometry & MOs

Info

ID:

223339

PubChem CID:

85334888

Reduced:

NaN6O56C124H212 (1)

Stoich.:

AB6C56D124E212 (1)

Weight, g/mol:

2686.427225

ΔHf, kcal/mol:

-2767.13

Dipole, Da:

11.02

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.778728

Charge, e:

 0

Chem-info

IUPAC name:

5-acetamido-2-[3-acetamido-5-[4-[5-acetamido-6-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-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)OC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)C(=O)[O-])O)OC7(CC(C(C(O7)C(C(CO)OC8(CC(C(C(O8)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+]

DOS

IR

Vibrations