Geometry & MOs

Info

ID:

84487

PubChem CID:

49866791

Reduced:

MgN4O6C55H72 (1)

Stoich.:

AB4C6D55E72 (1)

Weight, g/mol:

884.545186

ΔHf, kcal/mol:

-149.97

Dipole, Da:

4.07

IP(EA), eV:

 -7.46(-1.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3S,21R,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11S)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18,20(23)-decaene-3-carboxylate

Drug info:

PubChemData

Smile

CCC1=C(C2=[NH+]C1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@H](C(=[NH+]5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H](C4=O)C(=O)OC)C)C=O.[Mg+2]

DOS

IR

Vibrations