Geometry & MOs

Info

ID:

48737

PubChem CID:

11528280

Reduced:

F3O5N6C34H43 (2)

Stoich.:

A3B5C6D34E43 (2)

Weight, g/mol:

1346.491216

ΔHf, kcal/mol:

-724.73

Dipole, Da:

10.79

IP(EA), eV:

 -9.13(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2R,3R,4R,6R)-3-acetamido-5-[(2S,3R,5S,6R)-4-[(2S,4S,5R,6S)-5-acetamido-2-acetyl-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

Drug info:

PubChemData

Smile

CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)NC(C(=O)N[C@H](C(=O)N1)CCCN)C4=CC=C(C=C4)C(F)(F)F)CC5=CC=CC=C5)CC(C)C)CCCN)C6=CC=C(C=C6)C(F)(F)F)CC7=CC=CC=C7

DOS

IR

Vibrations