Geometry & MOs

Info

ID:

82263

PubChem CID:

49855821

Reduced:

SN4O9C39H48 (1)

Stoich.:

AB4C9D39E48 (1)

Weight, g/mol:

803.337556

ΔHf, kcal/mol:

-288.03

Dipole, Da:

4.96

IP(EA), eV:

 -9.01(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(14E,23S,26S)-23-tert-butyl-N-[(2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-18,18-dimethyl-21,24-dioxo-2,17,20-trioxa-4,22,25-triazatetracyclo[23.2.1.03,12.05,10]octacosa-3,5,7,9,11,14-hexaene-26-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)[C@H]1C(=O)N2CC(C[C@H]2C(=O)NC3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)OCC5=CC=CC=C5C6=CC(=CC=C6)OCC/C=C\COC(=O)N1

DOS

IR

Vibrations