Geometry & MOs

Info

ID:

404470

PubChem CID:

135066431

Reduced:

Cl4N4O4H21C40 (2)

Stoich.:

A4B4C4D21E40 (2)

Weight, g/mol:

3617.544141

ΔHf, kcal/mol:

355.78

Dipole, Da:

10.8

IP(EA), eV:

 -8.26(-2.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

zinc;[(3S,6R)-3,4,5-triacetyloxy-6-[[5,8,14,17,23,26,32,35-octafluoro-7,15,16,24,25,33,34-heptakis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]oxan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)OC2=C(C(=C(C3=C2C4=NC5=NC(=NC6=C7C(=C(N6)N=C8C9=C(C(=C(C(=C9Cl)OC1=CC=CC=C1)Cl)OC1=CC=CC=C1)C(=N8)N=C3N4)C(=C(C(=C7Cl)OC1=CC=CC=C1)Cl)OC1=CC=CC=C1)C1=C5C(=C(C(=C1OC1=CC=CC=C1)Cl)OC1=CC=CC=C1)Cl)Cl)OC1=CC=CC=C1)Cl

DOS

IR

Vibrations