Geometry & MOs

Info

ID:

80112

PubChem CID:

49833003

Reduced:

O9C37H56 (1)

Stoich.:

A9B37C56 (1)

Weight, g/mol:

766.429213

ΔHf, kcal/mol:

-289.33

Dipole, Da:

4.65

IP(EA), eV:

 -9.14(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[[1-phenyl-6-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-2,8,9-trioxabicyclo[3.3.1]nonan-4-yl]methyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)CC(=C)C(C(=C)C[C@@H]5[C@@H]([C@@H]6CC[C@H]([C@H]7[C@]68[C@H](O5)O[C@](CC7)(OO8)C)C)C)O)C

DOS

IR

Vibrations