Geometry & MOs

Info

ID:

84147

PubChem CID:

49864581

Reduced:

N3O16C24H41 (1)

Stoich.:

A3B16C24D41 (1)

Weight, g/mol:

1802.669669

ΔHf, kcal/mol:

-740.28

Dipole, Da:

7.39

IP(EA), eV:

 -9.9(0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-6-[2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]carbamothioylamino]ethylcarbamothioylamino]-3,4-bis[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

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](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)NC(=O)C)O)CO)CO)O)O

DOS

IR

Vibrations