Geometry & MOs

Info

ID:

224207

PubChem CID:

85340101

Reduced:

O31C37H63 (2)

Stoich.:

A31B37C63 (2)

Weight, g/mol:

2461.277641

ΔHf, kcal/mol:

-2780.92

Dipole, Da:

12.47

IP(EA), eV:

 -10.19(0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

trisodium;5-acetamido-2-[2-[5-acetamido-6-[4-[5-acetamido-2-carboxylato-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-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-6-[2-[5-acetamido-2-carboxylato-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate

Drug info:

PubChemData

Smile

C(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O

DOS

IR

Vibrations