Geometry & MOs

Info

ID:

20068

PubChem CID:

578276

Reduced:

N4O7C40H50 (1)

Stoich.:

A4B7C40D50 (1)

Weight, g/mol:

698.36795

ΔHf, kcal/mol:

-255.62

Dipole, Da:

6.39

IP(EA), eV:

 -9.24(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[8,12-diacetyl-13-(2-hydroxyethyl)-19-(4-methoxyphenyl)-2-oxo-18-oxa-3,8,12-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20)-trien-3-yl]propyl]benzamide

Drug info:

PubChemData

Smile

CC(=O)N1CCCCN(C(=O)C2C(OC3=C2C=C(C=C3)C(N(CCC1)C(=O)C)CCO)C4=CC=C(C=C4)OC)CCCNC(=O)C5=CC=CC=C5

DOS

IR

Vibrations