Geometry & MOs

Info

ID:

82576

PubChem CID:

49856202

Reduced:

SF2N5O8C42H55 (1)

Stoich.:

AB2C5D8E42F55 (1)

Weight, g/mol:

801.28552

ΔHf, kcal/mol:

-401.75

Dipole, Da:

7.87

IP(EA), eV:

 -9.43(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(14E,24S,27S)-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-13,13-difluoro-24-(oxan-4-yl)-22,25-dioxo-2,17,21-trioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11,14-hexaene-27-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(CC/C=C/C(C5=C(O4)N=CC(=C5)C6=CC=CC=C6)(F)F)(C)C)C(C)(C)C

DOS

IR

Vibrations