Geometry & MOs

Info

ID:

81975

PubChem CID:

49855427

Reduced:

SN5O9C39H45 (1)

Stoich.:

AB5C9D39E45 (1)

Weight, g/mol:

697.278149

ΔHf, kcal/mol:

-276.27

Dipole, Da:

3.23

IP(EA), eV:

 -9.08(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(11S,14S)-14-tert-butyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-13,16-dioxo-8,17,20-trioxa-6,12,15-triazatetracyclo[19.3.1.19,12.02,7]hexacosa-1(25),2(7),3,5,21,23-hexaene-11-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1COC2=CC=CC(=C2)C3=CC4=CC=CC=C4N=C3OC5C[C@H](N(C5)C(=O)[C@@H](NC(=O)O1)C(C)(C)C)C(=O)NC6(C[C@H]6C=C)C(=O)NS(=O)(=O)C7CC7

DOS

IR

Vibrations