Geometry & MOs

Info

ID:

26048

PubChem CID:

636887

Reduced:

BrO3C17H25 (1)

Stoich.:

AB3C17D25 (1)

Weight, g/mol:

674.366613

ΔHf, kcal/mol:

-135.7

Dipole, Da:

4.32

IP(EA), eV:

 -8.47(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,1'R,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-2-oxo-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate

Drug info:

PubChemData

Smile

C/C(=C\CC1=CC(=C(C=C1OC)Br)O)/CCCC(C)(C)O

DOS

IR

Vibrations