Geometry & MOs

Info

ID:

47655

PubChem CID:

10534587

Reduced:

NOSC17H23 (6)

Stoich.:

ABCD17E23 (6)

Weight, g/mol:

1763.72863

ΔHf, kcal/mol:

13.41

Dipole, Da:

8.7

IP(EA), eV:

 -8.05(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[2-[12-[(4-azido-2-hydroxy-5-(125I)iodanylbenzoyl)amino]dodecanoylamino]-3-hydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OCC(=S)N4CCCC4)CC5=CC(=CC(=C5OCC(=S)N6CCCC6)CC7=CC(=CC(=C7OCC(=S)N8CCCC8)CC9=C(C(=CC(=C9)C(C)(C)C)CC1=C(C(=CC(=C1)C(C)(C)C)C2)OCC(=S)N1CCCC1)OCC(=S)N1CCCC1)C(C)(C)C)C(C)(C)C)C(C)(C)C)OCC(=S)N1CCCC1

DOS

IR

Vibrations