Geometry & MOs

Info

ID:

168510

PubChem CID:

74981250

Reduced:

N5O59C111H193 (1)

Stoich.:

A5B59C111D193 (1)

Weight, g/mol:

2626.281682

ΔHf, kcal/mol:

-2785.17

Dipole, Da:

18.39

IP(EA), eV:

 -9.8(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

CCCCCCCCCCCCCCCC(=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)CO)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9(CC(C(C(O9)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)OC1C(C(C(C(O1)C)O)O)O)NC(=O)C)O)OC1C(C(C(C(O1)C)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O)C(C=CCCCCCCCCCCCCC)O

DOS

IR

Vibrations