Geometry & MOs

Info

ID:

439420

PubChem CID:

135229194

Reduced:

O3H20C24 (2)

Stoich.:

A3B20C24 (2)

Weight, g/mol:

1021.352099

ΔHf, kcal/mol:

-57.16

Dipole, Da:

1.96

IP(EA), eV:

 -8.82(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(12aS)-1-[[[1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(chloromethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

Drug info:

PubChemData

Smile

CC(=C)C(=O)OC1=CC=C(C=C1)C2=CC(C=C2)C(C3=CC=C(C=C3)C4=CC=CC=C4)C5=C(C=CC(=C5)C6=CC=C(C=C6)OC(=O)C(=C)C)OC(=O)C(=C)C

DOS

IR

Vibrations