Geometry & MOs

Info

ID:

14198

PubChem CID:

406571

Reduced:

O5C17H24 (2)

Stoich.:

A5B17C24 (2)

Weight, g/mol:

616.324748

ΔHf, kcal/mol:

-285.33

Dipole, Da:

5.96

IP(EA), eV:

 -9.13(-0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,5R,8S,12R,13R)-10-[4-[[(4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H]2C(=C)C(O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)OCC=CCOC5C(=C)[C@@H]6CC[C@H]([C@H]7[C@]68[C@H](O5)OC(CC7)(OO8)C)C

DOS

IR

Vibrations