Geometry & MOs

Info

ID:

82423

PubChem CID:

49856015

Reduced:

SF2N5O9C39H45 (1)

Stoich.:

AB2C5D9E39F45 (1)

Weight, g/mol:

829.353206

ΔHf, kcal/mol:

-402.58

Dipole, Da:

5.0

IP(EA), eV:

 -8.98(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(10E,19S,22S)-19-tert-butyl-N-[(2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-9,9-difluoro-14,14-dimethyl-17,20-dioxo-6-phenyl-2,13,16-trioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,10-tetraene-22-carboxamide

Drug info:

PubChemData

Smile

CC1(COC(=O)N[C@@H](C(=O)N2CC(C[C@H]2C(=O)NC3(C[C@H]3C(F)F)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=CC=CC=C6C=C5C7=CC(=CC=C7)O1)C(C)(C)C)C

DOS

IR

Vibrations