Geometry & MOs

Info

ID:

161036

PubChem CID:

57390582

Reduced:

ClSO4N6H21C26 (1)

Stoich.:

ABC4D6E21F26 (1)

Weight, g/mol:

611.309432

ΔHf, kcal/mol:

-53.61

Dipole, Da:

8.35

IP(EA), eV:

 -8.7(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)S(=O)(=O)NC(=O)C2=C(C3=C(N2CC4=CC(=NC=C4)N)C=CC(=C3)Cl)C5=CC=CNC5=O)N

DOS

IR

Vibrations