Geometry & MOs

Info

ID:

134416

PubChem CID:

51693565

Reduced:

O11H23C24 (1)

Stoich.:

A11B23C24 (1)

Weight, g/mol:

422.266839

ΔHf, kcal/mol:

-388.69

Dipole, Da:

2.53

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.166591

Charge, e:

 0

Chem-info

IUPAC name:

[(4aR,5S,6S,8S,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

C1=CC(=CC=C1/C=C\2/[C@H]([C@@H](OC2=O)C3=CC=C(C=C3)O[C@@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)C(=O)[O-])O

DOS

IR

Vibrations