Geometry & MOs

Info

ID:

411197

PubChem CID:

135084010

Reduced:

MgN4O5C56H74 (1)

Stoich.:

AB4C5D56E74 (1)

Weight, g/mol:

884.581572

ΔHf, kcal/mol:

78.94

Dipole, Da:

10.94

IP(EA), eV:

 -7.22(-2.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E)-4,8,12,16-tetramethylheptadec-3-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate

Drug info:

PubChemData

Smile

CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OCC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C.[Mg+2]

DOS

IR

Vibrations