Geometry & MOs

Info

ID:

443606

PubChem CID:

135259462

Reduced:

N5O10C56H61 (1)

Stoich.:

A5B10C56D61 (1)

Weight, g/mol:

965.457493

ΔHf, kcal/mol:

-246.2

Dipole, Da:

2.26

IP(EA), eV:

 -8.15(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(12aS)-8-methoxy-9-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

Drug info:

PubChemData

Smile

CC(C)C(=O)CCCN(CCOCCOCCOC)C1=CC(=CC(=C1)COC2=C(C=C3C(=C2)N=C[C@@H]4CC5=CC=CC=C5N4C3=O)OC)COC6=C(C=C7C(=C6)N=C[C@@H]8CC9=CC=CC=C9N8C7=O)OC

DOS

IR

Vibrations