Geometry & MOs

Info

ID:

162742

PubChem CID:

57563646

Reduced:

ClNO4C31H36 (1)

Stoich.:

ABC4D31E36 (1)

Weight, g/mol:

618.110338

ΔHf, kcal/mol:

-155.73

Dipole, Da:

3.6

IP(EA), eV:

 -9.01(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

23,28-dioxaundecacyclo[22.18.2.02,7.08,44.09,22.012,21.014,19.027,43.029,42.030,39.032,37]tetratetraconta-1(43),2,4,6,8(44),9(22),10,12(21),14,16,18,24,26,29(42),30(39),32,34,36,40-nonadecaene-13,20,31,38-tetrone

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)[C@@H](CC(C)C)NC(=O)C2=C(C=CC(=C2)COC3=CC=CC=C3Cl)CCC(=O)OC)C

DOS

IR

Vibrations