Geometry & MOs

Info

ID:

47653

PubChem CID:

10534583

Reduced:

N8O43C66H116 (1)

Stoich.:

A8B43C66D116 (1)

Weight, g/mol:

1716.28972

ΔHf, kcal/mol:

-1970.03

Dipole, Da:

10.03

IP(EA), eV:

 -9.86(-0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[29,33-bis[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl]-6,12,18,39-tetrakis(bromomethyl)-37-(3-hydroxypropyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-25-yl]propyl ditert-butyl phosphate

Drug info:

PubChemData

Smile

CO[C@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)N)O)OC)O)OC)O)OC)O)OC)O)OC)O)C(=O)NCCCCCC(=O)N

DOS

IR

Vibrations