Geometry & MOs

Info

ID:

189370

PubChem CID:

77845670

Reduced:

ClF3O4N8C29H34 (1)

Stoich.:

AB3C4D8E29F34 (1)

Weight, g/mol:

961.3382

ΔHf, kcal/mol:

-251.18

Dipole, Da:

2.84

IP(EA), eV:

 -9.22(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,7S,10S,13S,16S,19S,25S,28R)-28-amino-7,13-bis(3-amino-3-oxopropyl)-16,25-bis[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-10-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1(CNC(=O)C2=CC=C(C=C2)NC3=NC(=NC(=N3)NCC4=CC(=C(C=C4)OCCCN(C1)C(=O)CN)Cl)OCC(F)(F)F)C

DOS

IR

Vibrations