Geometry & MOs

Info

ID:

433077

PubChem CID:

135173214

Reduced:

PO4N7C37H44 (1)

Stoich.:

AB4C7D37E44 (1)

Weight, g/mol:

1094.581416

ΔHf, kcal/mol:

-110.85

Dipole, Da:

3.91

IP(EA), eV:

 -8.05(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-O-[[5-[4-[6-[[5-[3-[6-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)hexanoyloxymethyl]-6-oxabicyclo[3.1.1]heptan-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]methoxy]-6-oxohexoxy]carbonyl-7-oxabicyclo[4.1.0]heptan-2-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate

Drug info:

PubChemData

Smile

C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C2=NC3=C(N2)CCC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8P

DOS

IR

Vibrations