Geometry & MOs

Info

ID:

170897

PubChem CID:

75296128

Reduced:

Cl2N7O18C69H95 (1)

Stoich.:

A2B7C18D69E95 (1)

Weight, g/mol:

541.172811

ΔHf, kcal/mol:

-790.88

Dipole, Da:

6.56

IP(EA), eV:

 -9.35(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(3-aminopropyl)-2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]oxyacetamide;hydrochloride

Drug info:

PubChemData

Smile

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)OC(=O)N(C)CCN(C)C(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C.Cl.Cl

DOS

IR

Vibrations