Geometry & MOs

Info

ID:

296775

PubChem CID:

117592241

Reduced:

N4O27C56H70 (1)

Stoich.:

A4B27C56D70 (1)

Weight, g/mol:

826.492088

ΔHf, kcal/mol:

-830.27

Dipole, Da:

12.73

IP(EA), eV:

 -8.82(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene;2,6,6,9-tetramethylcycloundeca-1,4,8-triene

Drug info:

PubChemData

Smile

CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(CCC=C4C3=O)C(OC5(CC=C(C)C(=O)O)C(=O)O)(C)C)O)C)C.C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)O)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-]

DOS

IR

Vibrations