Geometry & MOs

Info

ID:

405899

PubChem CID:

135075898

Reduced:

SO3C20H22 (1)

Stoich.:

AB3C20D22 (1)

Weight, g/mol:

850.27941

ΔHf, kcal/mol:

-27.48

Dipole, Da:

6.44

IP(EA), eV:

 -9.28(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[[(Z)-2-[(1R,3aS)-1-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-5-yl]-4-[methyl-(4-methylphenyl)sulfonylamino]but-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate

Drug info:

PubChemData

Smile

CC1=CCC2C(=O)C3CCC2(C1C3OC(=S)OC4=CC=CC=C4)C

DOS

IR

Vibrations