Geometry & MOs

Info

ID:

404471

PubChem CID:

135066434

Reduced:

ZnF8N8S8O72C144H152 (1)

Stoich.:

AB8C8D8E72F144G152 (1)

Weight, g/mol:

3555.630649

ΔHf, kcal/mol:

-3007.81

Dipole, Da:

17.18

IP(EA), eV:

 -8.58(-2.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(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]-2,11,20,29,37,38,39,40-octazanonacyclo[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

CC(=O)OCC1[C@@H](C(C([C@H](O1)SC2=C(C3=C(C(=C2S[C@@H]4C(C([C@H](C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)F)C5=NC6=NC(=NC7=C8C(=C([N-]7)N=C9C1=C(C(=C(C(=C1F)S[C@@H]1C(C([C@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S[C@@H]1C(C([C@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)F)C(=N9)N=C3[N-]5)C(=C(C(=C8F)S[C@@H]1C(C([C@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S[C@@H]1C(C([C@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)F)C1=C6C(=C(C(=C1F)S[C@@H]1C(C([C@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S[C@@H]1C(C([C@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)F)F)OC(=O)C)OC(=O)C)OC(=O)C.[Zn+2]

DOS

IR

Vibrations