Geometry & MOs

Info

ID:

312008

PubChem CID:

126600767

Reduced:

N7O12H53C55 (1)

Stoich.:

A7B12C53D55 (1)

Weight, g/mol:

885.39355

ΔHf, kcal/mol:

-328.21

Dipole, Da:

5.13

IP(EA), eV:

 -8.55(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[(19S)-10-ethyl-19-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-7-yl] N-[2-[4-ethyl-4-[[4-[(3Z)-3-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-5-oxo-1,2,4-triazolidin-4-yl]phenyl]methyl]piperazin-4-ium-1-yl]ethyl]-N-methylcarbamate

Drug info:

PubChemData

Smile

CCC1=C2CN3C(=CC4=C(C3=O)COCC4C5C(=O)C(CCN5C(=O)C6=CC=C(C=C6)OC7=CC=C(C=C7)N8/C(=C/9\C=C(C(=CC9=O)O)C(C)C)/NN=C8C(=O)NCC)(CC)OC(=O)O)C2=NC2=C1C=C(C=C2)O

DOS

IR

Vibrations