Geometry & MOs

Info

ID:

334508

PubChem CID:

127253183

Reduced:

ClN2O5H25C26 (1)

Stoich.:

AB2C5D25E26 (1)

Weight, g/mol:

692.4149

ΔHf, kcal/mol:

-110.78

Dipole, Da:

3.54

IP(EA), eV:

 -8.25(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3-methoxypropyl)butanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCCC4=CNC5=CC=CC=C54

DOS

IR

Vibrations