Geometry & MOs

Info

ID:

47610

PubChem CID:

10534526

Reduced:

N4O29C66H94 (1)

Stoich.:

A4B29C66D94 (1)

Weight, g/mol:

1407.056278

ΔHf, kcal/mol:

-1250.09

Dipole, Da:

10.92

IP(EA), eV:

 -9.42(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4R,5S,6R)-2-[(2S,3S)-4-oxo-4-phenylmethoxy-3-(tetradecanoylamino)butan-2-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)N=[N+]=[N-])OC(=O)C4=CC=CC=C4

DOS

IR

Vibrations