Geometry & MOs

Info

ID:

164700

PubChem CID:

74441024

Reduced:

MgN4O5C55H74 (1)

Stoich.:

AB4C5D55E74 (1)

Weight, g/mol:

874.597222

ΔHf, kcal/mol:

82.37

Dipole, Da:

7.83

IP(EA), eV:

 -7.36(-1.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(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-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

Drug info:

PubChemData

Smile

CCC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(C(C(N4)C5=C6C(=C(C5C(=O)OC)[O-])C(=C([N-]6)C=C1[N-]2)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C=C)C.[Mg+2]

DOS

IR

Vibrations