Geometry & MOs

Info

ID:

410219

PubChem CID:

135083010

Reduced:

O21C46H62 (1)

Stoich.:

A21B46C62 (1)

Weight, g/mol:

1284.483612

ΔHf, kcal/mol:

-570.45

Dipole, Da:

3.73

IP(EA), eV:

 -9.04(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(8S,16S,24R,31R,33R,34S,35S,36R,37S,38R,39R,40R)-37,38-diacetyloxy-24,31,33,34,35,36,40-heptakis(methoxymethoxy)-8,39-bis(methoxymethoxymethyl)-7,15,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayn-16-yl]methyl acetate

Drug info:

PubChemData

Smile

COCOC[C@H]1C2C#CC#CC3[C@@H]([C@H](C(C#CC#CC4[C@@H]([C@H](C(C#CC#CC(O1)[C@@H]([C@H]2OCOC)OCOC)O[C@@H]4OCOC)OCOC)OCOC)O[C@@H]3OCOC)OCOC)OCOC

DOS

IR

Vibrations