Geometry & MOs

Info

ID:

48753

PubChem CID:

11528296

Reduced:

NO7C43H78 (2)

Stoich.:

AB7C43D78 (2)

Weight, g/mol:

1449.51816

ΔHf, kcal/mol:

-900.74

Dipole, Da:

10.17

IP(EA), eV:

 -9.21(0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC(CC(=O)C)C(=O)N3CCC(CC3)CCC4CCN(CC4)C(=O)C(CCCCCCCCCCCC[C@H]([C@H]5CC[C@@H](O5)[C@H]6CC[C@@H](O6)[C@H](CCC[C@H](CCCCCC)O)O)O)CC(=O)C)O)O)O

DOS

IR

Vibrations