Geometry & MOs

Info

ID:

334378

PubChem CID:

127252930

Reduced:

ClNO5C24H24 (1)

Stoich.:

ABC5D24E24 (1)

Weight, g/mol:

619.336984

ΔHf, kcal/mol:

-151.68

Dipole, Da:

4.91

IP(EA), eV:

 -8.81(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-methylpentanamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations