Geometry & MOs

Info

ID:

308430

PubChem CID:

125327841

Reduced:

NO23C31H53 (1)

Stoich.:

AB23C31D53 (1)

Weight, g/mol:

533.206304

ΔHf, kcal/mol:

-1037.88

Dipole, Da:

7.63

IP(EA), eV:

 -9.99(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(10S,11R,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(4-butoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

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)O[C@@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)CO)O)O)N[C@@H]5C=C([C@@H]([C@H]([C@@H]5O)O)O)CO

DOS

IR

Vibrations