Geometry & MOs

Info

ID:

127557

PubChem CID:

51006021

Reduced:

SO4H14C15 (1)

Stoich.:

AB4C14D15 (1)

Weight, g/mol:

430.199153

ΔHf, kcal/mol:

-98.24

Dipole, Da:

4.88

IP(EA), eV:

 -10.28(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-methylbut-2-enyl (1S,2S,5S,8R,9R,10S,11S,12S,14R,15R)-5,15-dihydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.15,8.01,10.02,8.012,14]octadecane-9-carboxylate

Drug info:

PubChemData

Smile

C1CC(=O)[C@@H]2[C@@H]1[C@H]3C(=C[C@@H]2O3)S(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations