Geometry & MOs

Info

ID:

397042

PubChem CID:

135029640

Reduced:

N3O4H17C24 (1)

Stoich.:

A3B4C17D24 (1)

Weight, g/mol:

413.256609

ΔHf, kcal/mol:

-31.7

Dipole, Da:

4.18

IP(EA), eV:

 -9.2(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,9R,12R,14R,17S)-11-ethyl-16-(hydroxymethyl)-6,6-dimethyl-5,7-dioxa-11-azaheptacyclo[11.6.2.214,17.01,12.04,9.09,20.014,19]tricos-15-en-10-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)NN2C(NC3=CC=CC=C3C2=O)C4=COC5=CC=CC=C5C4=O

DOS

IR

Vibrations