Geometry & MOs

Info

ID:

334438

PubChem CID:

127252990

Reduced:

ClN2O9C27H27 (1)

Stoich.:

AB2C9D27E27 (1)

Weight, g/mol:

620.357385

ΔHf, kcal/mol:

-306.6

Dipole, Da:

6.55

IP(EA), eV:

 -8.95(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NC4=C(C=CC(=C4)C(=O)NCCC(=O)O)OC

DOS

IR

Vibrations