Geometry & MOs

Info

ID:

308538

PubChem CID:

125333431

Reduced:

FSN3O7C32H46 (1)

Stoich.:

ABC3D7E32F46 (1)

Weight, g/mol:

476.332187

ΔHf, kcal/mol:

-362.61

Dipole, Da:

5.5

IP(EA), eV:

 -9.11(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E,3S,4S)-1-[(1'S,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-methyloct-1-en-6-yn-3-ol

Drug info:

PubChemData

Smile

CC(C)C1=NC(=NC(=C1/C=C/[C@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)N(C)S(=O)(=O)CC(C)(C)O

DOS

IR

Vibrations