Geometry & MOs

Info

ID:

134417

PubChem CID:

51693774

Reduced:

O3C12H19 (2)

Stoich.:

A3B12C19 (2)

Weight, g/mol:

422.266839

ΔHf, kcal/mol:

-302.99

Dipole, Da:

2.55

IP(EA), eV:

 -9.62(0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4aR,5S,6R,8R,8aR)-8-acetyloxy-5-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CC/C(=C\CO)/CO)CCC=C2COC(=O)C)C)OC(=O)C

DOS

IR

Vibrations