(9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol

• ChemBase ID: 168859
• Molecular Formular: C17H24O
• Molecular Mass: 244.37186
• Monoisotopic Mass: 244.18271539
• SMILES: C(C#CC#CC/C=C\CCCCCCC)(C=C)O
• Canonical SMILES: CCCCCCC/C=C\CC#CC#CC(C=C)O
• InChI: InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-
• InChIKey: UGJAEDFOKNAMQD-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol
• IUPAC Traditional name: panaxynol
• Synonyms: (9Z)-1,9-Heptadecadiene-4,6-diyn-3-ol; (cis)-3-Hydroxy-1,9-heptadecadien-4,6-diyne; Panaxynol; rac-Falcarinol

Database IDs

• CAS Number: 4117-12-8
• PubChem SID: 162262991
• PubChem CID: 5283273

CALCULATED PROPERTIES

• Acid pKa: 13.289411
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.449993
• LogD (pH = 7.4): 5.4499927
• Log P: 5.449993
• Molar Refractivity: 81.2642 cm^3
• Polarizability: 30.027004 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F101100

Falcarinol is a covalent cannabinoid CB1 receptor antagonist and induces pro-allergic effects in skin. A natural pesticide produced by carrots and red ginseng, protecting hosts roots from various fungal diseases. It has been shown to have nutritional bene

REFERENCES

• Czepa, A., et al.: J. Agric. Food Chem., 52, 4508 (2004)
• Radulovic, N., et al.: Chem. Nat. Compds., 44, 390 (2004)