Geometry & MOs

Info

ID:

215779

PubChem CID:

85085248

Reduced:

SNa2N3O37C78H139 (1)

Stoich.:

AB2C3D37E78F139 (1)

Weight, g/mol:

1743.896464

ΔHf, kcal/mol:

-1925.8

Dipole, Da:

7.31

IP(EA), eV:

 -9.67(-0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCC(=O)NC(CCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)COS(=O)(=O)[O-])OC4C(C(C(C(O4)CO)O)OC5(CC(C(C(O5)C(C(CO)O)O)N)O)C(=O)[O-])O)OC6C(C(C(C(O6)C)O)O)O)NC(=O)C)O)O)O)C(C=CCCCCCCCCCCCCC)O.[Na+].[Na+]

DOS

IR

Vibrations