Geometry & MOs

Info

ID:

127649

PubChem CID:

51010221

Reduced:

O5C21H24 (1)

Stoich.:

A5B21C24 (1)

Weight, g/mol:

416.219889

ΔHf, kcal/mol:

-137.44

Dipole, Da:

4.97

IP(EA), eV:

 -8.45(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S,5S,6R,8R,9R,10S,11R)-5-acetyloxy-6-butyl-11-methyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@@H]2C(=O)C(=C[C@@]1(C2=O)CC=C)OC)C3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations