Geometry & MOs

Info

ID:

127940

PubChem CID:

51024072

Reduced:

N2O5C18H20 (1)

Stoich.:

A2B5C18D20 (1)

Weight, g/mol:

646.247285

ΔHf, kcal/mol:

-149.88

Dipole, Da:

4.55

IP(EA), eV:

 -9.64(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,6S)-6-acetyloxy-4-[[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxymethyl]-7-(acetyloxymethyl)-7-hydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)O[C@]12[C@@H]3CC(=C)C[C@]2(C4=CN=C(N=C4C3)OC)C(=O)OC

DOS

IR

Vibrations