Geometry & MOs

Info

ID:

314326

PubChem CID:

126621370

Reduced:

S2N3O5C32H37 (1)

Stoich.:

A2B3C5D32E37 (1)

Weight, g/mol:

883.307341

ΔHf, kcal/mol:

-142.96

Dipole, Da:

5.97

IP(EA), eV:

 -8.38(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-methylsulfinothioylpentanamide

Drug info:

PubChemData

Smile

CC(C)(CCC(=O)NC1=CC(=CC(=C1)COC2=C(C=C3C(=C2)NC[C@@H]4CC5=CC=CC=C5N4C3=O)OC)CO)S(=S)C

DOS

IR

Vibrations