Geometry & MOs

Info

ID:

443607

PubChem CID:

135259463

Reduced:

N5O10C56H63 (1)

Stoich.:

A5B10C56D63 (1)

Weight, g/mol:

1192.38817

ΔHf, kcal/mol:

-260.68

Dipole, Da:

9.28

IP(EA), eV:

 -8.4(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6R)-8-[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-3-[3-[[8-(4-methoxyphenyl)-11-oxo-6-sulfo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid

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)NCC8CC9=CC=CC=C9N8C7=O)OC

DOS

IR

Vibrations