Geometry & MOs

Info

ID:

396854

PubChem CID:

135029346

Reduced:

ClNO2C20H20 (1)

Stoich.:

ABC2D20E20 (1)

Weight, g/mol:

876.396079

ΔHf, kcal/mol:

-44.35

Dipole, Da:

2.26

IP(EA), eV:

 -8.6(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-39-thia-11,24-diazapentacyclo[32.3.1.116,19.04,9.026,31]nonatriaconta-1(38),4,6,8,16,18,26,28,30,34,36-undecaene

Drug info:

PubChemData

Smile

C1CN([C@H](C2=CC=CC=C21)[C@H]3COCCC3=O)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations