Geometry & MOs

Info

ID:

168511

PubChem CID:

74981291

Reduced:

N6O60C115H200 (1)

Stoich.:

A6B60C115D200 (1)

Weight, g/mol:

2058.070114

ΔHf, kcal/mol:

-2847.02

Dipole, Da:

8.6

IP(EA), eV:

 -9.73(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-acetamido-2-[2-[5-acetamido-6-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-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

CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)NC(=O)C)OC8C(C(C(C(O8)C)O)O)O)O)NC(=O)C)O)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)O)OC1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O)C(C=CCCCCCCCCCCCCC)O

DOS

IR

Vibrations