Geometry & MOs

Info

ID:

1642

PubChem CID:

4808

Reduced:

SO8C36H58 (1)

Stoich.:

AB8C36D58 (1)

Weight, g/mol:

650.38524

ΔHf, kcal/mol:

-409.34

Dipole, Da:

3.56

IP(EA), eV:

 -8.95(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-hydroxy-3-[[1-hydroxy-5-[4-(6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl)butyl]-3,3,5-trimethyl-2-bicyclo[2.2.2]octanyl]methyl]phenyl] hydrogen sulfate

Drug info:

PubChemData

Smile

CC1CCC2C(C1(CCCCC3(CC4(CCC3C(C4CC5=C(C=CC(=C5)OS(=O)(=O)O)O)(C)C)O)C)O)(CCCC(O2)(C)C)C

DOS

IR

Vibrations