Geometry & MOs

Info

ID:

394574

PubChem CID:

135023248

Reduced:

O5C12H16 (2)

Stoich.:

A5B12C16 (2)

Weight, g/mol:

642.252371

ΔHf, kcal/mol:

-432.65

Dipole, Da:

3.34

IP(EA), eV:

 -9.47(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,12E)-18-hydroxy-4-methyl-16-[(4S)-3,4,5-trihydroxy-6-[[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

Drug info:

PubChemData

Smile

C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)OC3C([C@H](C(C(O3)CO)O)O)O)O)C(=O)O1

DOS

IR

Vibrations