Geometry & MOs

Info

ID:

308569

PubChem CID:

126497057

Reduced:

N5O9C38H43 (1)

Stoich.:

A5B9C38D43 (1)

Weight, g/mol:

715.321728

ΔHf, kcal/mol:

-318.27

Dipole, Da:

11.48

IP(EA), eV:

 -8.64(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations