Geometry & MOs

Info

ID:

223335

PubChem CID:

85334883

Reduced:

O21N36C104H206 (1)

Stoich.:

A21B36C104D206 (1)

Weight, g/mol:

2461.277641

ΔHf, kcal/mol:

-1155.9

Dipole, Da:

10.92

IP(EA), eV:

 -8.81(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C(CCN)CC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CN

DOS

IR

Vibrations