Geometry & MOs

Info

ID:

15755

PubChem CID:

449522

Reduced:

N3O33C42H65 (1)

Stoich.:

A3B33C42D65 (1)

Weight, g/mol:

1139.350032

ΔHf, kcal/mol:

-1443.99

Dipole, Da:

7.87

IP(EA), eV:

 -9.6(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1C[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]([C@@H](O[C@@H]6C(=O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)CO)O

DOS

IR

Vibrations