Geometry & MOs

Info

ID:

82424

PubChem CID:

49856016

Reduced:

SF2N5O9C41H53 (1)

Stoich.:

AB2C5D9E41F53 (1)

Weight, g/mol:

828.357957

ΔHf, kcal/mol:

-429.19

Dipole, Da:

4.61

IP(EA), eV:

 -9.29(-0.62)

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-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,10-tetraene-22-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H]1CC1(C(=O)NS(=O)(=O)C2(CC2)C)NC(=O)[C@@H]3CC4CN3C(=O)[C@@H](NC(=O)OCC(OC/C=C/C(C5=C(O4)N=CC(=C5)C6=CC=CC=C6)(F)F)(C)C)C(C)(C)C

DOS

IR

Vibrations