Geometry & MOs

Info

ID:

315663

PubChem CID:

126628389

Reduced:

N4O11C47H50 (1)

Stoich.:

A4B11C47D50 (1)

Weight, g/mol:

1043.384739

ΔHf, kcal/mol:

-327.61

Dipole, Da:

5.57

IP(EA), eV:

 -8.39(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[1-[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]phenyl]sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=C(/C(=C/2\C=C(C(=CC2=O)O)C(C)C)/NN1)C3=CC=C(C=C3)CN4CCN(CC4)C(=O)O[C@H]5[C@H]6COC(=O)C6[C@@H](C7=CC8=C(C=C57)OCO8)C9=CC(=C(C(=C9)OC)OC)OC

DOS

IR

Vibrations