Geometry & MOs

Info

ID:

127509

PubChem CID:

51004448

Reduced:

O5C6H10 (11)

Stoich.:

A5B6C10 (11)

Weight, g/mol:

613.278801

ΔHf, kcal/mol:

-2403.35

Dipole, Da:

12.61

IP(EA), eV:

 -9.33(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,4R,6R,7R,8S,9R,10R)-8-[(N,N'-dibenzylcarbamimidoyl)amino]-6-methoxy-10-methyl-3-oxo-9-phenylmethoxy-2,5-dioxatricyclo[5.2.2.04,8]undecan-10-yl] acetate

Drug info:

PubChemData

Smile

C([C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)OC[C@H]3[C@H]4[C@H]([C@@H]([C@@H](O3)O[C@H]5[C@@H](O[C@H]([C@H]([C@@H]5O)O)O[C@H]6[C@@H](O[C@H]([C@H]([C@@H]6O)O)O[C@H]7[C@@H](O[C@H]([C@H]([C@@H]7O)O)O[C@H]8[C@@H](O[C@H]([C@H]([C@@H]8O)O)O[C@H]9[C@@H](O[C@H]([C@H]([C@@H]9O)O)O[C@H]1[C@@H](O[C@@H](O4)[C@H]([C@@H]1O)O)CO)CO)CO)CO[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O)O)O)CO)CO)O)O)CO)O)O)O)O

DOS

IR

Vibrations