Geometry & MOs

Info

ID:

327429

PubChem CID:

126689885

Reduced:

N5O8C42H43 (1)

Stoich.:

A5B8C42D43 (1)

Weight, g/mol:

1062.485105

ΔHf, kcal/mol:

-184.26

Dipole, Da:

5.45

IP(EA), eV:

 -8.74(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2,10-dimethoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

Drug info:

PubChemData

Smile

CN1C2=CC(=C(C=C2C(=O)N3CC4=CC=CC=C4C[C@H]3C1=O)OC)OCCNCCOC5=C(C=C6C(=C5)N(C(=O)C7CC8=CC=CC=C8CN7C6=O)C)OC

DOS

IR

Vibrations