Geometry & MOs

Info

ID:

144367

PubChem CID:

53356816

Reduced:

S2O21C57H86 (1)

Stoich.:

A2B21C57D86 (1)

Weight, g/mol:

646.248889

ΔHf, kcal/mol:

-837.71

Dipole, Da:

7.61

IP(EA), eV:

 -9.28(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1CC[C@]2([C@@H](C[C@H]3[C@](O2)(CC[C@H]4[C@H](O3)C[C@H]5[C@H](O4)C[C@H]6[C@](O5)(C[C@H]7[C@H](O6)C[C@@H]([C@@](O7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)C)O[C@@H]8[C@@H]1O[C@@H]9[C@@H](C8)O[C@H]1C[C@@H]2[C@H](CC(=C)[C@H](O2)[C@@](C)(C/C=C/C(=C)CC=C)O)O[C@@]1([C@@H]9O)C)C

DOS

IR

Vibrations