Geometry & MOs

Info

ID:

127878

PubChem CID:

51020789

Reduced:

O5C13H16 (7)

Stoich.:

A5B13C16 (7)

Weight, g/mol:

472.214427

ΔHf, kcal/mol:

-1337.81

Dipole, Da:

6.74

IP(EA), eV:

 -9.41(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,9R)-5-(2,2-dimethylpropanoylamino)-4,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-3-yl] 2,4,6-trimethylbenzenesulfonate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CO[C@@H]2[C@@H]([C@@H]3[C@@H](O[C@H]2O[C@H]4[C@@H](O[C@H]([C@H]([C@@H]4O)OCC5=CC=CC=C5)O[C@H]6[C@@H](O[C@H]([C@H]([C@@H]6O)OCC7=CC=CC=C7)O[C@H]8[C@@H](O[C@H]([C@H]([C@@H]8O)OCC9=CC=CC=C9)O[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)OCC1=CC=CC=C1)O[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)OCC1=CC=CC=C1)O[C@H]1[C@@H](O[C@@H](O3)[C@H]([C@@H]1O)OCC1=CC=CC=C1)CO)CO)CO)CO)CO)CO)CO)O

DOS

IR

Vibrations