Geometry & MOs

Info

ID:

48770

PubChem CID:

11528313

Reduced:

ClN11O19C86H142 (1)

Stoich.:

AB11C19D86E142 (1)

Weight, g/mol:

1716.316158

ΔHf, kcal/mol:

-946.96

Dipole, Da:

10.46

IP(EA), eV:

 -9.31(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

hydrogen sulfate;11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(3-methyl-1H-imidazol-3-ium-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,17,29-trisulfonyl chloride

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C.CCOC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)OCCl

DOS

IR

Vibrations