Geometry & MOs

Info

ID:

127605

PubChem CID:

51008283

Reduced:

BrO3C15H21 (1)

Stoich.:

AB3C15D21 (1)

Weight, g/mol:

416.219889

ΔHf, kcal/mol:

-129.09

Dipole, Da:

2.58

IP(EA), eV:

 -9.92(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1S,2S,5S,8R,9R,10S,11S,12S)-12-acetyloxy-5-ethyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

Drug info:

PubChemData

Smile

C[C@]1([C@@H]2C3[C@H](C(C(=O)C3[C@](C14CC4)(O2)C)(C)C)Br)O

DOS

IR

Vibrations