Geometry & MOs

Info

ID:

82990

PubChem CID:

49856957

Reduced:

SF2N4O9C39H44 (1)

Stoich.:

AB2C4D9E39F44 (1)

Weight, g/mol:

758.29855

ΔHf, kcal/mol:

-390.79

Dipole, Da:

3.04

IP(EA), eV:

 -8.76(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(15S,18S)-18-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-12,21,25-trioxa-16,19-diazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)[C@H]1C(=O)N2CC(C[C@H]2C(=O)NC3(C[C@H]3C(F)F)C(=O)NS(=O)(=O)C4CC4)OC5=CC6=CC=CC=C6C=C5C7=CC(=CC=C7)OCCCOC(=O)N1

DOS

IR

Vibrations