Geometry & MOs

Info

ID:

412197

PubChem CID:

135085072

Reduced:

N3O3C28H39 (1)

Stoich.:

A3B3C28D39 (1)

Weight, g/mol:

687.338047

ΔHf, kcal/mol:

-105.31

Dipole, Da:

4.45

IP(EA), eV:

 -9.23(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

[(3S,7S,13R)-4-acetyl-2-hydroxy-10,10-dimethyl-3-[(3-methylimidazol-4-yl)methyl]-9,12-dioxo-7-phenyl-5-oxa-4,8,11-triaza-1-azoniabicyclo[11.3.0]hexadec-1-en-6-ylidene]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium

Drug info:

PubChemData

Smile

CCCCNC(=O)[C@H](CC1=CC=CC=C1)CC(=O)[C@H](C(C)C)N=CC2=NC(=CC=C2)OC(C)C

DOS

IR

Vibrations