Geometry & MOs

Info

ID:

223337

PubChem CID:

85334885

Reduced:

N5O48C113H199 (1)

Stoich.:

A5B48C113D199 (1)

Weight, g/mol:

2705.385694

ΔHf, kcal/mol:

-2378.2

Dipole, Da:

3.36

IP(EA), eV:

 -9.61(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 -3

Chem-info

IUPAC name:

sodium;5-acetamido-2-[2-[5-acetamido-6-[4-[5-acetamido-6-[2-[5-acetamido-6-[2-[5-acetamido-2-carboxylato-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxylato-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxylato-4-hydroxyoxan-2-yl]oxy-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(octadecanoylamino)-3-octadecanoyloxyoctadec-4-enoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

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

DOS

IR

Vibrations