Geometry & MOs

Info

ID:

8102

PubChem CID:

74990

Reduced:

ClN4O6C33H39 (1)

Stoich.:

AB4C6D33E39 (1)

Weight, g/mol:

622.255813

ΔHf, kcal/mol:

-243.84

Dipole, Da:

12.52

IP(EA), eV:

 -9.03(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(19S)-10,19-diethyl-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] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride

Drug info:

PubChemData

Smile

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.Cl

DOS

IR

Vibrations