Geometry & MOs

Info

ID:

168508

PubChem CID:

74980789

Reduced:

N2O39C86H152 (1)

Stoich.:

A2B39C86D152 (1)

Weight, g/mol:

1865.028523

ΔHf, kcal/mol:

-1902.43

Dipole, Da:

8.8

IP(EA), eV:

 -9.56(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[3-acetamido-2-[4-[2-carboxy-4,5-dihydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-6-[6-[2-(hexacos-17-enoylamino)-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-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)CCCCCCCCCCCCCC=CCCCCCCCC)O

DOS

IR

Vibrations