Geometry & MOs

Info

ID:

15618

PubChem CID:

446166

Reduced:

N3O33C42H65 (1)

Stoich.:

A3B33C42D65 (1)

Weight, g/mol:

1139.350032

ΔHf, kcal/mol:

-1483.16

Dipole, Da:

4.04

IP(EA), eV:

 -10.3(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5S)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4C(=O)O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@H]6[C@@H]([C@H](CO[C@@H]6C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)CO)O)O

DOS

IR

Vibrations