Geometry & MOs

Info

ID:

312885

PubChem CID:

126609494

Reduced:

N3O5C26H27 (1)

Stoich.:

A3B5C26D27 (1)

Weight, g/mol:

952.375555

ΔHf, kcal/mol:

-46.37

Dipole, Da:

5.71

IP(EA), eV:

 -9.02(-1.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] (2S)-2-[4-[4-[(5Z)-3-(ethylcarbamoyl)-5-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-1H-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]pyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C2=CC=CC=C2N1C3=CC=C(C=C3)[N+](=O)[O-])C(=O)/C(=N/OC(=O)C)/CC4CCCCC4

DOS

IR

Vibrations