Geometry & MOs

Info

ID:

168500

PubChem CID:

74979169

Reduced:

N3O41C94H167 (1)

Stoich.:

A3B41C94D167 (1)

Weight, g/mol:

2229.196043

ΔHf, kcal/mol:

-2004.43

Dipole, Da:

4.2

IP(EA), eV:

 -9.55(0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[5-[4-[3-acetamido-4-[4-[3-acetamido-4-[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-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]docosanamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)C)O)O)O)NC(=O)C)O)NC(=O)C)O)O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O

DOS

IR

Vibrations