Geometry & MOs

Info

ID:

15560

PubChem CID:

444271

Reduced:

MgN4O6C55H78 (1)

Stoich.:

AB4C6D55E78 (1)

Weight, g/mol:

914.577178

ΔHf, kcal/mol:

-95.63

Dipole, Da:

7.77

IP(EA), eV:

 -7.02(-1.96)

Spin(Sz, S2):

 None, None

Charge, e:

 -2

Chem-info

IUPAC name:

magnesium;methyl (1Z,3S,9E,11S,12S,13E,19E,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate

Drug info:

PubChemData

Smile

CC[C@H]/1[C@@H](/C/2=C\C3=C(C(=C([N-]3)/C=C/4\[C@H]([C@@H](/C(=C/5\[C@@H](C(C6=C5[N-]C(=C6C)/C=C1/[N-]2)O)C(=O)OC)/[N-]4)CCC(=O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C.[Mg+2]

DOS

IR

Vibrations