Geometry & MOs

Info

ID:

215786

PubChem CID:

85085255

Reduced:

NO48C103H161 (1)

Stoich.:

AB48C103D161 (1)

Weight, g/mol:

2402.916602

ΔHf, kcal/mol:

-2207.95

Dipole, Da:

9.05

IP(EA), eV:

 -9.68(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

31,33,35,37,39,41-hexamethoxy-32,34,36,38,40,42-hexaoctoxy-5,10,15,20,25,30-hexakis(octoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)OC1C(C(C(CO1)O)O)O)O)O)NC(=O)C)C)(C)C)COC(=O)C(=CCCC(C)(C=C)OC1C(C(C(CO1)O)O)OC(=O)C(=CCCC(C)(C=C)O)C)C)O)O)O)OC1C(C(C(C(O1)COC(=O)C)O)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O

DOS

IR

Vibrations