Geometry & MOs

Info

ID:

45249

PubChem CID:

10510116

Reduced:

S2N3O16C44H59 (1)

Stoich.:

A2B3C16D44E59 (1)

Weight, g/mol:

949.627913

ΔHf, kcal/mol:

-619.7

Dipole, Da:

7.35

IP(EA), eV:

 -8.92(-2.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4S,5R,6R)-5-acetyloxy-2-[(E,2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate

Drug info:

PubChemData

Smile

C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)OC)C)C)O)SCCNC(=S)N[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)/C

DOS

IR

Vibrations