Geometry & MOs

Info

ID:

52762

PubChem CID:

12015887

Reduced:

IO4C26H43 (1)

Stoich.:

AB4C26D43 (1)

Weight, g/mol:

418.254166

ΔHf, kcal/mol:

-231.36

Dipole, Da:

2.86

IP(EA), eV:

 -9.98(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-(3-methylbutylsulfanylmethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCCCC(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C/CCCC(=O)OC(C)C)CI

DOS

IR

Vibrations