Geometry & MOs

Info

ID:

125001

PubChem CID:

50907132

Reduced:

O4C17H24 (2)

Stoich.:

A4B17C24 (2)

Weight, g/mol:

616.324748

ΔHf, kcal/mol:

-348.13

Dipole, Da:

6.53

IP(EA), eV:

 -9.16(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7-[(2R)-2-hydroperoxy-3-methylidenepent-4-enyl]-10-hydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate

Drug info:

PubChemData

Smile

CCCCC/C=C/C=C\C(=O)O[C@@H]1C[C@H]2[C@]([C@@H]([C@H](C[C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)C/C=C(\C)/C=C

DOS

IR

Vibrations