Geometry & MOs

Info

ID:

423842

PubChem CID:

135120477

Reduced:

O7N9C44H57 (1)

Stoich.:

A7B9C44D57 (1)

Weight, g/mol:

689.325848

ΔHf, kcal/mol:

-229.11

Dipole, Da:

7.68

IP(EA), eV:

 -8.31(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,5S,8S)-14-(5-fluoro-2-methylphenyl)sulfonyl-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](CN(CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)CC(C)C)CC3=CNC4=CC=CC=C43)C(=O)C5=NNC6=C5CCC6)C(C)C

DOS

IR

Vibrations