Geometry & MOs

Info

ID:

388779

PubChem CID:

134990175

Reduced:

O6C29H44 (1)

Stoich.:

A6B29C44 (1)

Weight, g/mol:

444.287574

ΔHf, kcal/mol:

-258.38

Dipole, Da:

3.62

IP(EA), eV:

 -9.5(0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

Drug info:

PubChemData

Smile

CC#CCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC3(C2)OCCO3)OC4CCCCO4)OC5CCCCO5

DOS

IR

Vibrations