Geometry & MOs

Info

ID:

16763

PubChem CID:

476557

Reduced:

BrN3O9H32C33 (1)

Stoich.:

AB3C9D32E33 (1)

Weight, g/mol:

693.13219

ΔHf, kcal/mol:

-296.39

Dipole, Da:

4.52

IP(EA), eV:

 -8.59(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-13-yl]butyl 2-bromoacetate

Drug info:

PubChemData

Smile

CO[C@@H]1[C@H](OC([C@@H]([C@H]1O)O)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)C(=O)N(C5=O)CCCCOC(=O)CBr)CO

DOS

IR

Vibrations