Geometry & MOs

Info

ID:

84148

PubChem CID:

49864587

Reduced:

SN6O20C34H57 (2)

Stoich.:

AB6C20D34E57 (2)

Weight, g/mol:

1886.763569

ΔHf, kcal/mol:

-1810.97

Dipole, Da:

14.55

IP(EA), eV:

 -8.87(-0.78)

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-[8-[[(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]octylcarbamothioylamino]-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]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)NC(=S)NCCNC(=S)N[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)NC(=O)C)NC(=O)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)CO)O)O

DOS

IR

Vibrations