Geometry & MOs

Info

ID:

168509

PubChem CID:

74980790

Reduced:

N2O39C88H156 (1)

Stoich.:

A2B39C88D156 (1)

Weight, g/mol:

2541.228919

ΔHf, kcal/mol:

-1915.92

Dipole, Da:

7.54

IP(EA), eV:

 -9.57(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-acetamido-2-[2-[5-acetamido-6-[2-[5-acetamido-6-[2-[5-acetamido-6-[2-[6-[2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5(CC(C(C(O5)C(C(CO)O)O)O)O)C(=O)O)O)NC(=O)C)OC6(CC(C(C(O6)C(C(CO)O)O)O)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC)O

DOS

IR

Vibrations