Geometry & MOs

Info

ID:

22618

PubChem CID:

598014

Reduced:

O17C34H40 (1)

Stoich.:

A17B34C40 (1)

Weight, g/mol:

720.22655

ΔHf, kcal/mol:

-710.16

Dipole, Da:

5.33

IP(EA), eV:

 -9.66(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4a,7-dihydroxy-7-methyl-6-(3-phenylprop-2-enoyloxy)-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Drug info:

PubChemData

Smile

CC(=O)OCC1C(C(C(C(O1)OC2C3C(C(CC3(C(=CO2)C(=O)OC)O)OC(=O)C=CC4=CC=CC=C4)(C)O)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations