Geometry & MOs

Info

ID:

334671

PubChem CID:

127253346

Reduced:

ClN2O5C26H33 (1)

Stoich.:

AB2C5D26E33 (1)

Weight, g/mol:

606.316583

ΔHf, kcal/mol:

-182.46

Dipole, Da:

5.53

IP(EA), eV:

 -8.72(-0.31)

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]-3-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pentanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NC[C@@H]4CCCN5[C@@H]4CCCC5

DOS

IR

Vibrations