Geometry & MOs

Info

ID:

215768

PubChem CID:

85085231

Reduced:

N6O33C71H116 (1)

Stoich.:

A6B33C71D116 (1)

Weight, g/mol:

1563.731781

ΔHf, kcal/mol:

-1423.35

Dipole, Da:

39.45

IP(EA), eV:

 -9.29(-2.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]-2-(octadecanoylamino)pent-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

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)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)C(C=CC6=CC=C(C=C6)C(=O)NC7=NOC(=C7)C)O.[NH4+]

DOS

IR

Vibrations